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Collisional ionization between fast alkali atoms and selected hexafluoride molecules

R. N. Compton; P. W. Reinhardt; C. D. Cooper

J. Chem. Phys. 68, 2023–2036 (1978) https://doi.org/10.1063/1.436024

Abstract

View articletitled, Collisional ionization between fast alkali atoms and selected hexafluoride molecules

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Generalized differential oscillator strengths for the electron impact ionization of helium determined for large and intermediate momentum transfers at 300 to 500 eV incident energies.

Michael A. Dillon

J. Chem. Phys. 68, 2037–2040 (1978) https://doi.org/10.1063/1.436025

Abstract

View articletitled, Generalized differential oscillator strengths for the electron impact ionization of helium determined for large and intermediate momentum transfers at 300 to 500 eV incident energies.

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Molecular dynamics studies of Lennard‐Jones liquid mixtures. IV. Further calculation on the behavior of one different particle as a model of real fluid systems

Koichiro Nakanishi; Kazuo Toukubo; Nobuatsu Watanabe

J. Chem. Phys. 68, 2041–2045 (1978) https://doi.org/10.1063/1.436026

Abstract

View articletitled, Molecular dynamics studies of Lennard‐Jones liquid mixtures. IV. Further calculation on the behavior of one different particle as a model of real fluid systems

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Liquid‐state diffusion of Na₂O–CaO–SiO₂ system

Hajimu Wakabayashi; Y. Oishi

J. Chem. Phys. 68, 2046–2052 (1978) https://doi.org/10.1063/1.436027

Abstract

View articletitled, Liquid‐state diffusion of Na2O–CaO–SiO2 system

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Cluster expansion of the wavefunction. Symmetry‐adapted‐cluster expansion, its variational determination, and extension of open‐shell orbital theory

H. Nakatsuji; K. Hirao

J. Chem. Phys. 68, 2053–2065 (1978) https://doi.org/10.1063/1.436028

Abstract

View articletitled, Cluster expansion of the wavefunction. Symmetry‐adapted‐cluster expansion, its variational determination, and extension of open‐shell orbital theory

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Quantum corrections to classical photodissociation models

Eric J. Heller

J. Chem. Phys. 68, 2066–2075 (1978) https://doi.org/10.1063/1.436029

Abstract

View articletitled, Quantum corrections to classical photodissociation models

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Vibrational anharmonicity in CF₄

A. C. Jeannotte, II; Curtis Marcott; John Overend

J. Chem. Phys. 68, 2076–2080 (1978) https://doi.org/10.1063/1.436030

Abstract

View articletitled, Vibrational anharmonicity in CF4

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Intensities of binary overtones and combinations in the infrared spectrum of CF₄

W. G. Golden; Curtis Marcott; John Overend

J. Chem. Phys. 68, 2081–2084 (1978) https://doi.org/10.1063/1.436031

Abstract

View articletitled, Intensities of binary overtones and combinations in the infrared spectrum of CF4

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Rate constants for the reactions of O₂⁺, NO₂⁺, NO⁺, H₃O⁺, CO₃⁻, NO₂⁻, and halide ions with N₂O₅ at 300 K

J. A. Davidson; A. A. Viggiano; Carleton J. Howard; I. Dotan; F. C. Fehsenfeld; D. L. Albritton; E. E. Ferguson

J. Chem. Phys. 68, 2085–2087 (1978) https://doi.org/10.1063/1.436032

Abstract

View articletitled, Rate constants for the reactions of O2+, NO2+, NO+, H3O+, CO3−, NO2−, and halide ions with N2O5 at 300 K

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On the Stokes problem for a suspension of spheres at finite concentrations

Karl F. Freed; M. Muthukumar

J. Chem. Phys. 68, 2088–2096 (1978) https://doi.org/10.1063/1.436033

Abstract

View articletitled, On the Stokes problem for a suspension of spheres at finite concentrations

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Low temperature heat capacity and magnetic susceptibility of the DPPH–benzene complex

William Duffy, Jr.; Donald L. Strandburg; Joseph F. Deck

J. Chem. Phys. 68, 2097–2104 (1978) https://doi.org/10.1063/1.436020

Abstract

View articletitled, Low temperature heat capacity and magnetic susceptibility of the DPPH–benzene complex

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Photodissociation of molecular beams of arsenic tri‐iodide

M. Kawasaki; R. Bersohn

J. Chem. Phys. 68, 2105–2108 (1978) https://doi.org/10.1063/1.436021

Abstract

View articletitled, Photodissociation of molecular beams of arsenic tri‐iodide

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Electronic to vibrational energy transfer, from Br(4²P_1/2) to H₂O

A. Hariri; C. Wittig

J. Chem. Phys. 68, 2109–2113 (1978) https://doi.org/10.1063/1.436022

Abstract

View articletitled, Electronic to vibrational energy transfer, from Br(42P1/2) to H2O

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The potential energy curve for the X¹Σ_g⁺ state of Mg₂ calculated with many‐body perturbation theory

George D. Purvis; Rodney J. Bartlett

J. Chem. Phys. 68, 2114–2124 (1978) https://doi.org/10.1063/1.436023

Abstract

View articletitled, The potential energy curve for the X1Σg+ state of Mg2 calculated with many‐body perturbation theory

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Correlated hopping conductivity in a general two sublattice structure

Peter M. Richards

J. Chem. Phys. 68, 2125–2128 (1978) https://doi.org/10.1063/1.436034

Abstract

View articletitled, Correlated hopping conductivity in a general two sublattice structure

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Direct determination of the imperfect gas contribution to the refractive index of ethylene and a discussion of the quadrupole moment

J. M. St‐Arnaud; T. K. Bose

J. Chem. Phys. 68, 2129–2133 (1978) https://doi.org/10.1063/1.436035

Abstract

View articletitled, Direct determination of the imperfect gas contribution to the refractive index of ethylene and a discussion of the quadrupole moment

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Monte Carlo study of a hard‐sphere fluid near a hard wall

Ian K. Snook; Douglas Henderson

J. Chem. Phys. 68, 2134–2139 (1978) https://doi.org/10.1063/1.436036

Abstract

View articletitled, Monte Carlo study of a hard‐sphere fluid near a hard wall

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Statistical mechanics of helical wormlike chains. VI. Approximations

Hiromi Yamakawa; Jiro Shimada; Motoharu Fujii

J. Chem. Phys. 68, 2140–2150 (1978) https://doi.org/10.1063/1.436037

Abstract

View articletitled, Statistical mechanics of helical wormlike chains. VI. Approximations

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Raman phonon spectra of partially‐deuterated crystalline ethylenes

R. G. Whitfield; G. E. Leroi

J. Chem. Phys. 68, 2151–2158 (1978) https://doi.org/10.1063/1.436038

Abstract

View articletitled, Raman phonon spectra of partially‐deuterated crystalline ethylenes

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Clusters of alkali halide molecules

D. O. Welch; O. W. Lazareth; G. J. Dienes; R. D. Hatcher

J. Chem. Phys. 68, 2159–2171 (1978) https://doi.org/10.1063/1.436039

Abstract

View articletitled, Clusters of alkali halide molecules

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An analysis of Gaussian basis sets in terms of molecular one‐electron properties

John D. Goddard; Imre G. Csizmadia

J. Chem. Phys. 68, 2172–2183 (1978) https://doi.org/10.1063/1.436040

Abstract

View articletitled, An analysis of Gaussian basis sets in terms of molecular one‐electron properties

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Energy transfer in one‐dimensional substitutionally disordered systems. I. The effects of coherence, tunneling, and thermal promotion

D. A. Zwemer; C. B. Harris

J. Chem. Phys. 68, 2184–2192 (1978) https://doi.org/10.1063/1.436041

Abstract

View articletitled, Energy transfer in one‐dimensional substitutionally disordered systems. I. The effects of coherence, tunneling, and thermal promotion

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Elastic scattering of electrons by molecular hydrogen for incident energies 100–2000 eV

Prabha Gupta; S. P. Khare

J. Chem. Phys. 68, 2193–2198 (1978) https://doi.org/10.1063/1.436042

Abstract

View articletitled, Elastic scattering of electrons by molecular hydrogen for incident energies 100–2000 eV

Supplementary Material

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Second virial coefficient of helium from 0 to 500°C by the two‐temperature gas‐expansion method

G. S. Kell; G. E. McLaurin; E. Whalley

J. Chem. Phys. 68, 2199–2205 (1978) https://doi.org/10.1063/1.436043

Abstract

View articletitled, Second virial coefficient of helium from 0 to 500°C by the two‐temperature gas‐expansion method

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Potential interactions between boron ions and rare gases

A. Ding; J. Karlau; J. Weise; J. Kendrick; P. J. Kuntz; I. H. Hillier; M. F. Guest

J. Chem. Phys. 68, 2206–2213 (1978) https://doi.org/10.1063/1.436044

Abstract

View articletitled, Potential interactions between boron ions and rare gases

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Symmetries of the static electric field induced optical effects in rarefied fluids

D. S. Chemla; R. Bonneville

J. Chem. Phys. 68, 2214–2220 (1978) https://doi.org/10.1063/1.436045

Abstract

View articletitled, Symmetries of the static electric field induced optical effects in rarefied fluids

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Static semiclassical response of a bounded electron gas. I.

Peter W. Lert; John H. Weare

J. Chem. Phys. 68, 2221–2227 (1978) https://doi.org/10.1063/1.436046

Abstract

View articletitled, Static semiclassical response of a bounded electron gas. I.

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Matrix isolation infrared and Raman spectra of binary and mixed zinc dihalides, isotopic effects, force constants, and thermodynamic properties

A. Givan; A. Loewenschuss

J. Chem. Phys. 68, 2228–2242 (1978) https://doi.org/10.1063/1.435992

Abstract

View articletitled, Matrix isolation infrared and Raman spectra of binary and mixed zinc dihalides, isotopic effects, force constants, and thermodynamic properties

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X‐ray diffraction study of choline chloride’s β form

V. Petrouleas; R. M. Lemmon; A. Christensen

J. Chem. Phys. 68, 2243–2246 (1978) https://doi.org/10.1063/1.435993

Abstract

View articletitled, X‐ray diffraction study of choline chloride’s β form

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The mechanism of the laser‐induced infrared photolysis of ethylene

John H. Hall, Jr.; Michael L. Lesiecki; William A. Guillory

J. Chem. Phys. 68, 2247–2251 (1978) https://doi.org/10.1063/1.435994

Abstract

View articletitled, The mechanism of the laser‐induced infrared photolysis of ethylene

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ESR of nitrogen atoms in multiple trapping sites—Nitrogen matrix

D. D. Delannoy; B. Tribollet; F. Valadier; A. Erbeia

J. Chem. Phys. 68, 2252–2256 (1978) https://doi.org/10.1063/1.435995

Abstract

View articletitled, ESR of nitrogen atoms in multiple trapping sites—Nitrogen matrix

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’’Phase transitions’’ between dense monolayers of atoms and simple molecules on the cleavage face of graphite, with particular emphasis on the transition of nitrogen from a fluid to a registered monolayer

Y. Larher

J. Chem. Phys. 68, 2257–2263 (1978) https://doi.org/10.1063/1.435996

Abstract

View articletitled, ’’Phase transitions’’ between dense monolayers of atoms and simple molecules on the cleavage face of graphite, with particular emphasis on the transition of nitrogen from a fluid to a registered monolayer

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The relative intensity of the ν (CO) and ν (MC) Raman bands of M(CO)₆ species (M=Cr, Mo, W)

S. F. A. Kettle; N. Luknar

J. Chem. Phys. 68, 2264–2270 (1978) https://doi.org/10.1063/1.435997

Abstract

View articletitled, The relative intensity of the ν (CO) and ν (MC) Raman bands of M(CO)6 species (M=Cr, Mo, W)

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Isotope separation by cw infrared laser enhanced reaction

T. J. Manuccia; M. D. Clark; E. R. Lory

J. Chem. Phys. 68, 2271–2276 (1978) https://doi.org/10.1063/1.435998

Abstract

View articletitled, Isotope separation by cw infrared laser enhanced reaction

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Vibrational predissociation of triatomic van der Waals molecules

J. A. Beswick; Joshua Jortner

J. Chem. Phys. 68, 2277–2297 (1978) https://doi.org/10.1063/1.435999

Abstract

View articletitled, Vibrational predissociation of triatomic van der Waals molecules

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Renormalized configuration interaction method for electron correlation in the excited states of polyenes

I. Ohmine; M. Karplus; Klaus Schulten

J. Chem. Phys. 68, 2298–2318 (1978) https://doi.org/10.1063/1.436000

Abstract

View articletitled, Renormalized configuration interaction method for electron correlation in the excited states of polyenes

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Conformation of n‐alkane molecules in the melt and in cyclohexane solution studied by small‐angle neutron scattering

M. Dettenmaier

J. Chem. Phys. 68, 2319–2322 (1978) https://doi.org/10.1063/1.436001

Abstract

View articletitled, Conformation of n‐alkane molecules in the melt and in cyclohexane solution studied by small‐angle neutron scattering

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Two‐parameter statistical model for atoms

José L. Gázquez; Robert G. Parr

J. Chem. Phys. 68, 2323–2326 (1978) https://doi.org/10.1063/1.436002

Abstract

View articletitled, Two‐parameter statistical model for atoms

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Preparation and photoionization potentials of molecules of sodium, potassium, and mixed atoms

A. Herrmann; E. Schumacher; L. Wöste

J. Chem. Phys. 68, 2327–2336 (1978) https://doi.org/10.1063/1.436003

Abstract

View articletitled, Preparation and photoionization potentials of molecules of sodium, potassium, and mixed atoms

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Theoretical study on a reaction pathway of Ziegler–Natta‐type catalysis

O. Novaro; E. Blaisten‐Barojas; E. Clementi; G. Giunchi; M. E. Ruiz‐Vizcaya

J. Chem. Phys. 68, 2337–2351 (1978) https://doi.org/10.1063/1.436004

Abstract

View articletitled, Theoretical study on a reaction pathway of Ziegler–Natta‐type catalysis

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Properties of the zero‐phonon lines in the optical spectra of molecular crystals

M. N. Sapozhnikov

J. Chem. Phys. 68, 2352–2361 (1978) https://doi.org/10.1063/1.436005

Abstract

View articletitled, Properties of the zero‐phonon lines in the optical spectra of molecular crystals

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Electron transport over barriers of fluctuating height

M. Tachiya

J. Chem. Phys. 68, 2362–2363 (1978) https://doi.org/10.1063/1.436006

Abstract

View articletitled, Electron transport over barriers of fluctuating height

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Atomic coreless Hartree–Fock pseudopotentials for atoms K through Zn

Sid Topiol; Jules W. Moskowitz; Carl F. Melius

J. Chem. Phys. 68, 2364–2372 (1978) https://doi.org/10.1063/1.436007

Abstract

View articletitled, Atomic coreless Hartree–Fock pseudopotentials for atoms K through Zn

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Theoretical study of reactive processes in the FH⁺₂ system by ab initio MCSCF–CI and diatomics‐in‐molecules calculations

J. Kendrick; P. J. Kuntz; I. H. Hillier

J. Chem. Phys. 68, 2373–2385 (1978) https://doi.org/10.1063/1.436008

Abstract

View articletitled, Theoretical study of reactive processes in the FH+2 system by ab initio MCSCF–CI and diatomics‐in‐molecules calculations

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Relativistic effects in ab initio effective core potentials for molecular calculations. Applications to the uranium atom

Luis R. Kahn; P. Jeffrey Hay; Robert D. Cowan

J. Chem. Phys. 68, 2386–2397 (1978) https://doi.org/10.1063/1.436009

Abstract

View articletitled, Relativistic effects in ab initio effective core potentials for molecular calculations. Applications to the uranium atom

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Observation of infrared–optical double resonance in NO₂

I. P. Herman; A. Javan; R. W. Field

J. Chem. Phys. 68, 2398–2405 (1978) https://doi.org/10.1063/1.436010

Abstract

View articletitled, Observation of infrared–optical double resonance in NO2

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Photofragment spectroscopy and potential curves of Kr₂⁺

R. Abouaf; B. A. Huber; P. C. Cosby; R. P. Saxon; J. T. Moseley

J. Chem. Phys. 68, 2406–2410 (1978) https://doi.org/10.1063/1.436011

Abstract

View articletitled, Photofragment spectroscopy and potential curves of Kr2+

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Quasiclassical trajectory studies of the chlorine–hydrogen system. II. Cl+D₂→DCl+D

Avigdor Persky

J. Chem. Phys. 68, 2411–2418 (1978) https://doi.org/10.1063/1.436012

Abstract

View articletitled, Quasiclassical trajectory studies of the chlorine–hydrogen system. II. Cl+D2→DCl+D

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Solvent, isotope, and magnetic field effects in the geminate recombination of radical ion pairs

Hans‐Joachim Werner; Hubert Staerk; Albert Weller

J. Chem. Phys. 68, 2419–2426 (1978) https://doi.org/10.1063/1.436013

Abstract

View articletitled, Solvent, isotope, and magnetic field effects in the geminate recombination of radical ion pairs

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Ionization of alkali‐metal atoms by He⁺ impact

S. N. Tiwary; D. K. Rai

J. Chem. Phys. 68, 2427–2429 (1978) https://doi.org/10.1063/1.436014

Abstract

View articletitled, Ionization of alkali‐metal atoms by He+ impact

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Reorientational motion of ammonium ions in (NH₄)₂SO₄ and [(NH₄)_0.16K_0.84]₂SO₄

P. S. Goyal; B. A. Dasannacharya

J. Chem. Phys. 68, 2430–2438 (1978) https://doi.org/10.1063/1.436015

Abstract

View articletitled, Reorientational motion of ammonium ions in (NH4)2SO4 and [(NH4)0.16K0.84]2SO4

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Theory of exciton transport with quadratic exciton–phonon coupling

R. W. Munn; R. Silbey

J. Chem. Phys. 68, 2439–2450 (1978) https://doi.org/10.1063/1.436016

Abstract

View articletitled, Theory of exciton transport with quadratic exciton–phonon coupling

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Molecular negative surface ionization of UF₆

P. F. Dittner; S. Datz

J. Chem. Phys. 68, 2451–2456 (1978) https://doi.org/10.1063/1.436017

Abstract

View articletitled, Molecular negative surface ionization of UF6

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An accurate three‐dimensional potential energy surface for H₃

P. Siegbahn; B. Liu

J. Chem. Phys. 68, 2457–2465 (1978) https://doi.org/10.1063/1.436018

Abstract

View articletitled, An accurate three‐dimensional potential energy surface for H3

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Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H₂

Donald G. Truhlar; Charles J. Horowitz

J. Chem. Phys. 68, 2466–2476 (1978) https://doi.org/10.1063/1.436019

Abstract

View articletitled, Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2

Supplementary Material

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Center of mass description of polymer flow: Friction approximation for the pressure tensor with antisymmetric stress

R. D. Olmsted; R. F. Snider

J. Chem. Phys. 68, 2477–2486 (1978) https://doi.org/10.1063/1.435991

Abstract

View articletitled, Center of mass description of polymer flow: Friction approximation for the pressure tensor with antisymmetric stress

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Fluorescence excitation spectrum of s‐tetrazine cooled in a supersonic free jet: Van der waals complexes and isotopic species

Richard E. Smalley; Lennard Wharton; Donald H. Levy; Dean W. Chandler

J. Chem. Phys. 68, 2487–2491 (1978) https://doi.org/10.1063/1.435976

Abstract

View articletitled, Fluorescence excitation spectrum of s‐tetrazine cooled in a supersonic free jet: Van der waals complexes and isotopic species

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Quantum rate theory for a symmetric double‐well potential

J. H. Weiner

J. Chem. Phys. 68, 2492–2506 (1978) https://doi.org/10.1063/1.435977

Abstract

View articletitled, Quantum rate theory for a symmetric double‐well potential

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Fluorine peroxide (FOOF): A problem molecule for theoretical structural predictions

Robert R. Lucchese; Henry F. Schaefer, III; William R. Rodwell; Leo Radom

J. Chem. Phys. 68, 2507–2508 (1978) https://doi.org/10.1063/1.435978

View articletitled, Fluorine peroxide (FOOF): A problem molecule for theoretical structural predictions

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The contributions of zero point energy effects and tunneling to ’’normal’’ deuterium kinetic isotope effects

Sheena B. Kaldor; William H. Saunders, Jr.

J. Chem. Phys. 68, 2509–2510 (1978) https://doi.org/10.1063/1.435979

Abstract

View articletitled, The contributions of zero point energy effects and tunneling to ’’normal’’ deuterium kinetic isotope effects

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Charge transfer and NQR shift

Rama Basu; Mridula Ghosh

J. Chem. Phys. 68, 2510–2511 (1978) https://doi.org/10.1063/1.435980

View articletitled, Charge transfer and NQR shift

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3ν₃ vibrational spectra of SF₆ and UF₆

Kenneth Fox

J. Chem. Phys. 68, 2512–2513 (1978) https://doi.org/10.1063/1.435981

Abstract

View articletitled, 3ν3 vibrational spectra of SF6 and UF6

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Molecular dynamics in solid choline bromide and choline iodide

L. J. Burnett; R. M. Knowles; J. D. Graham

J. Chem. Phys. 68, 2514–2515 (1978) https://doi.org/10.1063/1.435982

View articletitled, Molecular dynamics in solid choline bromide and choline iodide

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A simple method of constructing the variance matrix of a complicated chemical kinetic system

Shinn‐Tyan Wu

J. Chem. Phys. 68, 2515–2516 (1978) https://doi.org/10.1063/1.435983

View articletitled, A simple method of constructing the variance matrix of a complicated chemical kinetic system

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Mössbauer quadrupole splitting of Fe in hemoglobin hydroxide

R. R. Sharma; Roger Kolman

J. Chem. Phys. 68, 2516–2517 (1978) https://doi.org/10.1063/1.435984

View articletitled, Mössbauer quadrupole splitting of Fe in hemoglobin hydroxide

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Two‐photon ionization of Na₂ by an Ar⁺ laser

B. P. Mathur; Erhard W. Rothe; Gene P. Reck

J. Chem. Phys. 68, 2518–2519 (1978) https://doi.org/10.1063/1.435985

View articletitled, Two‐photon ionization of Na2 by an Ar+ laser

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An iterative variational method and its application to configuration interaction

Rolf Seeger; Raghavachari Krishnan; John A. Pople

J. Chem. Phys. 68, 2519–2521 (1978) https://doi.org/10.1063/1.435986

View articletitled, An iterative variational method and its application to configuration interaction

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Production of the excited OH radical in collisions of 50–250 keV He⁺, O⁺, N₂⁺, O₂⁺, and Ar⁺ ions with H₂O molecules in water vapor

Gilbert H. Nussbaum; Arthur R. Cathers

J. Chem. Phys. 68, 2521–2522 (1978) https://doi.org/10.1063/1.435987

Abstract

View articletitled, Production of the excited OH radical in collisions of 50–250 keV He+, O+, N2+, O2+, and Ar+ ions with H2O molecules in water vapor

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Graph‐theoretical formulation of Forsman’s equations

Ivan Gutman

J. Chem. Phys. 68, 2523–2524 (1978) https://doi.org/10.1063/1.435988

View articletitled, Graph‐theoretical formulation of Forsman’s equations

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Comment on ’’Vibrational predissociation of triatomic van der Waals molecules’’

Donald H. Levy

J. Chem. Phys. 68, 2524 (1978) https://doi.org/10.1063/1.435989

View articletitled, Comment on ’’Vibrational predissociation of triatomic van der Waals molecules’’

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Comment on vibrational predissociation of polyatomic van der Waals complexes

J. A. Beswick; Joshua Jortner

J. Chem. Phys. 68, 2525 (1978) https://doi.org/10.1063/1.435990

View articletitled, Comment on vibrational predissociation of polyatomic van der Waals complexes

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Erratum: Light scattering studies of rotational and vibrational relaxations of acetonitrile in carbon tetrachloride

S. L. Whittenburg; C. H. Wang

J. Chem. Phys. 68, 2526 (1978) https://doi.org/10.1063/1.436334

View articletitled, Erratum: Light scattering studies of rotational and vibrational relaxations of acetonitrile in carbon tetrachloride

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