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Volume 53, Issue 2

15 July 1970

ISSN 0021-9606

EISSN 1089-7690

Application of Many‐Body Perturbation Theory to the Hydrogen Molecule

Jerome M. Schulman; D. Neal Kaufman

J. Chem. Phys. 53, 477–484 (1970) https://doi.org/10.1063/1.1674013

Abstract

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Theoretical Analysis of the Electronic Structure and Molecular Properties of the Alkali Halides. V. Potassium Chloride and Lithium Bromide

Robert L. Matcha

J. Chem. Phys. 53, 485–495 (1970) https://doi.org/10.1063/1.1674014

Abstract

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Noniterative Solutions of Integral Equations for Scattering. IV. Preliminary Calculations for Coupled Open Channels and Coupled Eigenvalue Problems

W. Neal Sams; Donald J. Kouri

J. Chem. Phys. 53, 496–501 (1970) https://doi.org/10.1063/1.1674015

Abstract

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Rotation‐Vibration Energy Transfer in Collisions between $OH {(A}^{2} Σ^{+})$ and Ar and N₂

K. H. Welge; S. V. Filseth; J. Davenport

J. Chem. Phys. 53, 502–507 (1970) https://doi.org/10.1063/1.1674016

Abstract

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Approximate Evaluation of the Second‐Order Term in the Perturbation Theory of Fluids

W. R. Smith; D. Henderson; J. A. Barker

J. Chem. Phys. 53, 508–515 (1970) https://doi.org/10.1063/1.1674017

Abstract

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Thermal Decomposition of N₂O₄ and NO₂ by Shock Waves

Elihu Zimet

J. Chem. Phys. 53, 515–518 (1970) https://doi.org/10.1063/1.1674018

Abstract

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Infrared Spectra of Matrix‐Isolated Hydrogen Sulfide in Solid Nitrogen

Anthony J. Tursi; Eugene R. Nixon

J. Chem. Phys. 53, 518–521 (1970) https://doi.org/10.1063/1.1674019

Abstract

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On the Nature of the Crystal‐Field Approximation. IV. Generalization and Numerical Results

P. C. Trivedi

J. Chem. Phys. 53, 522–533 (1970) https://doi.org/10.1063/1.1674020

Abstract

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Excited‐State Variational Calculations with Orthogonality Constraint

Thomas M. Bustard; H. H. Jaffé

J. Chem. Phys. 53, 534–539 (1970) https://doi.org/10.1063/1.1674021

Abstract

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New Combining Rule for Intermolecular Distances in Intermolecular Potential Functions

Robert J. Good; Christopher J. Hope

J. Chem. Phys. 53, 540–543 (1970) https://doi.org/10.1063/1.1674022

Abstract

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Nuclear Quadrupole Resonance in Hexamethylenetetramine: Modulation and Reorientational Broadening

S. Eletr

J. Chem. Phys. 53, 543–546 (1970) https://doi.org/10.1063/1.1674023

Abstract

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Mode Expansion in Equilibrium Statistical Mechanics. I. General Theory and Application to the Classical Electron Gas

Hans C. Andersen; David Chandler

J. Chem. Phys. 53, 547–554 (1970) https://doi.org/10.1063/1.1674024

Abstract

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$C_{υ} (T)$ Equation of State for Liquids. Calculation of the Shock Temperature of Carbon Tetrachloride, Nitromethane, and Water in the 100‐kbar Region

Michael Cowperthwaite; Robert Shaw

J. Chem. Phys. 53, 555–560 (1970) https://doi.org/10.1063/1.1674025

Abstract

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Heat Capacity of Dilute Polymer Solutions

B. E. Eichinger

J. Chem. Phys. 53, 561–566 (1970) https://doi.org/10.1063/1.1674026

Abstract

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Phase Separation and the Critical Index for Liquid–Liquid Coexistence in the Sodium–Ammonia System

Pierre Chieux; M. J. Sienko

J. Chem. Phys. 53, 566–570 (1970) https://doi.org/10.1063/1.1674027

Abstract

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Analytical Approach to the Shock Compressibility of 18 Cubic‐Lattice Metals

Y. K. Huang

J. Chem. Phys. 53, 571–575 (1970) https://doi.org/10.1063/1.1674028

Abstract

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Electron Spin Resonance of Gamma‐Irradiated Single Crystal of Dihydrouracil

J. N. Herak

J. Chem. Phys. 53, 576–578 (1970) https://doi.org/10.1063/1.1674029

Abstract

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Isoelectronic Molecules. II. First‐ and Second‐Order Physical Properties

Bernard J. Laurenzi; Antony F. Saturno

J. Chem. Phys. 53, 579–582 (1970) https://doi.org/10.1063/1.1674030

Abstract

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Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of Alkanes

Arieh Warshel; Shneior Lifson

J. Chem. Phys. 53, 582–594 (1970) https://doi.org/10.1063/1.1674031

Abstract

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High‐Accuracy Wavefunctions and Matrix Elements for Vibration–Rotation States of Diatomic Molecules Using the Dunham Potential

R. M. Herman; R. H. Tipping; S. Short

J. Chem. Phys. 53, 595–600 (1970) https://doi.org/10.1063/1.1674032

Abstract

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Thermodynamic Properties of a Rigid‐Sphere Fluid

Norman F. Carnahan; Kenneth E. Starling

J. Chem. Phys. 53, 600–603 (1970) https://doi.org/10.1063/1.1674033

Abstract

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Relation between State‐Selected or State‐Averaged Cross Sections of Endothermic Reactions and Rate Constants of Exothermic Reactions. Application of Bimolecular Microcanonical Activated Complex Theory

R. A. Marcus

J. Chem. Phys. 53, 604–608 (1970) https://doi.org/10.1063/1.1674034

Abstract

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Quenching of Phosphorescence by Paramagnetic Molecules in Rigid Media. II. Quenching of Perdeuderated Naphthalene by Co⁺⁺, Cr³⁺, Cu⁺⁺, and Ni⁺⁺

C. O. Hill; S. H. Lin

J. Chem. Phys. 53, 608–612 (1970) https://doi.org/10.1063/1.1674035

Abstract

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Self‐Consistent Molecular‐Orbital Methods. VII. Convergence of Gaussian Expansions of Slater‐Type Atomic Orbitals in Calculations of First‐ and Second‐Order Properties

R. Ditchfield; D. P. Miller; J. A. Pople

J. Chem. Phys. 53, 613–619 (1970) https://doi.org/10.1063/1.1674036

Abstract

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Perturbation Corrections to the Uncoupled Hartree–Fock Method. Dipole Polarizabilities of the Neon Isoelectronic Sequence

Debbie Fu‐Tai Tuan; Kang Kun Wu

J. Chem. Phys. 53, 620–626 (1970) https://doi.org/10.1063/1.1674037

Abstract

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Infrared Spectrum, Structure, and Heat of Formation of Gaseous (NO)₂

Carl E. Dinerman; George E. Ewing

J. Chem. Phys. 53, 626–631 (1970) https://doi.org/10.1063/1.1674038

Abstract

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Rotational Relaxation in Polar Gases. II

Frank J. Zeleznik; Roger A. Svehla

J. Chem. Phys. 53, 632–646 (1970) https://doi.org/10.1063/1.1674039

Abstract

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Thermal and Recombination Emission of NO₂

D. E. Paulsen; W. F. Sheridan; R. E. Huffman

J. Chem. Phys. 53, 647–658 (1970) https://doi.org/10.1063/1.1674040

Abstract

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Remark on Phase‐Space Distributions in Quantum Theory

Philip Pechukas

J. Chem. Phys. 53, 658–659 (1970) https://doi.org/10.1063/1.1674041

Abstract

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Chemical Accelerator Studies of Isotope Effects on Collision Dynamics of Ion–Molecule Reactions: Elaboration of a Model for Direct Reactions

P. M. Hierl; Z. Herman; R. Wolfgang

J. Chem. Phys. 53, 660–673 (1970) https://doi.org/10.1063/1.1674042

Abstract

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Absolute Infrared Intensities of the Fundamental Absorption Bands in Solid Cyanogen Halides

Alan R. Bandy; H. Bruce Friedrich; Willis B. Person

J. Chem. Phys. 53, 674–681 (1970) https://doi.org/10.1063/1.1674043

Abstract

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Strong Quenching of Tb³⁺ Emission by Tb–V Interaction in YPO₄–YVO₄

R. G. DeLosh; T. Y. Tien; E. F. Gibbons; P. J. Zacmanidis; H. L. Stadler

J. Chem. Phys. 53, 681–685 (1970) https://doi.org/10.1063/1.1674044

Abstract

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Opacity Analysis of Inelastic Molecular Collisions. IV. Statistical Aspects of Rotational Excitation Theory

R. D. Levine; R. B. Bernstein

J. Chem. Phys. 53, 686–693 (1970) https://doi.org/10.1063/1.1674045

Abstract

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Comments on the Born–Yvon–Green and Kirkwood Hierarchies in Equilibrium

L. S. García‐Colín; E. Piña

J. Chem. Phys. 53, 694–696 (1970) https://doi.org/10.1063/1.1674046

Abstract

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Mobilities of Negative Ions in SF₆

P. L. Patterson

J. Chem. Phys. 53, 696–704 (1970) https://doi.org/10.1063/1.1674047

Abstract

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Electronic Structure of NO₂ Studied by Photoelectron and Vacuum‐uv Spectroscopy and Gaussian Orbital Calculations

C. R. Brundle; D. Neumann; W. C. Price; D. Evans; A. W. Potts; D. G. Streets

J. Chem. Phys. 53, 705–715 (1970) https://doi.org/10.1063/1.1674048

Abstract

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Electron Spin Resonance Studies of Gamma‐Irradiated Alkali Titanate Glasses

Y. M. Kim; P. J. Bray

J. Chem. Phys. 53, 716–723 (1970) https://doi.org/10.1063/1.1674049

Abstract

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Intermolecular Interactions and the Weak Benzene–Halogen Complexes

E. Gary Cook, Jr.; John C. Schug

J. Chem. Phys. 53, 723–734 (1970) https://doi.org/10.1063/1.1674050

Abstract

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Electronic States of CH and NH

H. P. D. Liu; G. Verhaegen

J. Chem. Phys. 53, 735–745 (1970) https://doi.org/10.1063/1.1674051

Abstract

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Gaseous Metal Borides. II. Mass-Spectrometric Evidence for the Molecules UB₂, UB, and CeB and Predicted Stability of Gaseous Diborides of Electropositive Transition Metals

Karl A. Gingerich

J. Chem. Phys. 53, 746–748 (1970) https://doi.org/10.1063/1.1674052

Abstract

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Thermodynamic Investigation of Solid Argon–Oxygen Mixtures

E. L. Pace; R. L. Bivens

J. Chem. Phys. 53, 748–753 (1970) https://doi.org/10.1063/1.1674053

Abstract

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Optical Ionization‐Excitation Functions of Zinc, Cadmium, and Mercury by Electron Impact

Richard J. Anderson; Edward T. P. Lee

J. Chem. Phys. 53, 754–759 (1970) https://doi.org/10.1063/1.1674054

Abstract

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Perturbed Angular Correlation Study of the Environment of ¹¹¹Cd Nuclei in Ice

J. S. Barrett; J. A. Cameron; P. R. Gardner; L. Keszthelyi; W. V. Prestwich; Morton Kaplan

J. Chem. Phys. 53, 759–763 (1970) https://doi.org/10.1063/1.1674055

Abstract

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Nonadditivity in the Potential for Pairs of Polyatomic Molecules

Ellen D. Yorke; Andrew G. De Rocco

J. Chem. Phys. 53, 764–767 (1970) https://doi.org/10.1063/1.1674056

Abstract

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Photoelectron Spectra of Methane, Silane, Germane, Methyl Fluoride, Difluoromethane, and Trifluoromethane

B. P. Pullen; Thomas A. Carlson; W. E. Moddeman; G. K. Schweitzer; W. E. Bull; F. A. Grimm

J. Chem. Phys. 53, 768–782 (1970) https://doi.org/10.1063/1.1674057

Abstract

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Cryogenic Stability of Small Boron Compounds and Their Energetics Using the MINDO Method

P. S. Ganguli; L. P. Gordon; H. A. McGee, Jr.

J. Chem. Phys. 53, 782–785 (1970) https://doi.org/10.1063/1.1674058

Abstract

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Quantum Dynamics of Anharmonic Oscillators by Numerical Integration

Young R. Lee Park; C. Tay Tahk; David J. Wilson

J. Chem. Phys. 53, 786–791 (1970) https://doi.org/10.1063/1.1674059

Abstract

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Radiative and Predissociation Probabilities for the OH $A^{2} Σ^{+}$ State

William Hayden Smith

J. Chem. Phys. 53, 792–793 (1970) https://doi.org/10.1063/1.1674060

Abstract

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High Pressure Photoionization Mass Spectrometry. III. Reactions of ${NO}^{+} {(X}^{1} Σ^{+})$ with C₃–C₇ Hydrocarbons at Thermal Kinetic Energies

Stuart K. Searles; L. Wayne Sieck

J. Chem. Phys. 53, 794–798 (1970) https://doi.org/10.1063/1.1674061

Abstract

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Structure Relaxation at Liquid–Solid Interfaces

Narendra N. Roy; G. D. Halsey, Jr.

J. Chem. Phys. 53, 798–800 (1970) https://doi.org/10.1063/1.1674062

Abstract

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NMR Studies of the Rotational Diffusion of Symmetric Top Molecules in Liquids

Kenneth T. Gillen; Joseph H. Noggle

J. Chem. Phys. 53, 801–809 (1970) https://doi.org/10.1063/1.1674063

Abstract

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Calculation of Spin–Orbit Coupling Constants and Other Radial Parameters for the Actinide Ions Using Relativistic Wavefunctions

W. Burton Lewis; Joseph B. Mann; David A. Liberman; Don T. Cromer

J. Chem. Phys. 53, 809–820 (1970) https://doi.org/10.1063/1.1674064

Abstract

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Stability Conditions for the Solutions of the Hartree–Fock Equations for Atomic and Molecular Systems. III. Rules for the Singlet Stability of Hartree–Fock Solutions of π‐Electronic Systems

J. Čížek; J. Paldus

J. Chem. Phys. 53, 821–829 (1970) https://doi.org/10.1063/1.1674065

Abstract

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Oxidation of Carbon Monoxide by Oxygen in Shock Waves

A. M. Dean; G. B. Kistiakowsky

J. Chem. Phys. 53, 830–838 (1970) https://doi.org/10.1063/1.1674066

Abstract

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Energy‐Level Scheme for Nd³⁺ in LiYF₄

D. Sengupta; J. O. Artman

J. Chem. Phys. 53, 838–840 (1970) https://doi.org/10.1063/1.1674067

Abstract

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COMMUNICATIONS

Migration of Hydrogen Atom Vacancies in a Solid

Stanley H. Chin; S. I. Weissman

J. Chem. Phys. 53, 841 (1970) https://doi.org/10.1063/1.1674068

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Identification of Two Low‐Lying Non‐Rydberg States of the Nitrogen Molecule

H. H. Michels

J. Chem. Phys. 53, 841–842 (1970) https://doi.org/10.1063/1.1674069

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Study of the Rotational Kinetic Energy Dependence of the Reaction Cross Section: Ar⁺ + H₂→ArH⁺ + H

Neil Sbar; J. Dubrin

J. Chem. Phys. 53, 842–843 (1970) https://doi.org/10.1063/1.1674070

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Radical Formation in the Photolysis of O₂ / 3‐Methylpentane Glasses at $λ > 190 nm$

J. K. Roy; P. K. Ludwig

J. Chem. Phys. 53, 843–845 (1970) https://doi.org/10.1063/1.1674071

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NOTES

High‐Order Calculations of the Anharmonic Oscillator Problem

Pao Lu

J. Chem. Phys. 53, 845–846 (1970) https://doi.org/10.1063/1.1674072

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Unimolecular Reactions: Evidence for Incomplete Energy Equilibration in Short‐Lived Activated Complexes

Rodney L. LeRoy

J. Chem. Phys. 53, 846–847 (1970) https://doi.org/10.1063/1.1674073

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Electron Spin Resonance of γ‐Irradiated Cycloheptatriene–Silver Perchlorate Complex

D. R. Gee; K. E. Russell; J. K. S. Wan

J. Chem. Phys. 53, 847–848 (1970) https://doi.org/10.1063/1.1674074

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Collision Integrals for Rough Spheres

T. G. Montgomery; D. K. Hoffman

J. Chem. Phys. 53, 848–849 (1970) https://doi.org/10.1063/1.1674075

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Reactions of C₂H₆⁺: Formation of the (C₂H₆)₂⁺ Ion

S. K. Searles; L. Wayne Sieck; P. Ausloos

J. Chem. Phys. 53, 849–850 (1970) https://doi.org/10.1063/1.1674076

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Pressure and Temperature Dependence of Rotational Correlation Time in Liquid Benzene

Donald E. O'Reilly

J. Chem. Phys. 53, 850–851 (1970) https://doi.org/10.1063/1.1674077

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Equilibrium Bond Length in H₂⁺

L. J. Schaad; W. V. Hicks

J. Chem. Phys. 53, 851–852 (1970) https://doi.org/10.1063/1.1674078

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Raman Spectrum of SnO₂

J. F. Scott

J. Chem. Phys. 53, 852–853 (1970) https://doi.org/10.1063/1.1674079

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ESR Study of Single Crystals of Copper(II)‐Doped l‐Alanine

Kazuo Takeda; Yoji Arata; Shizuo Fujiwara

J. Chem. Phys. 53, 854 (1970) https://doi.org/10.1063/1.1674080

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COMMENTS

Quenching of Biacetyl Phosphorescence by Fluorinated Aromatics: A Correction

Kh. Al‐Ani; David Phillips

J. Chem. Phys. 53, 855 (1970) https://doi.org/10.1063/1.1674081

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Electrical Properties of Cerium Hydrides

William G. Bos

J. Chem. Phys. 53, 855–856 (1970) https://doi.org/10.1063/1.1674082

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Comment on Systematic Trends in the Coupling Constants of Directly Bonded Nuclei

R. V. Emanuel

J. Chem. Phys. 53, 856–857 (1970) https://doi.org/10.1063/1.1674083

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Correlation of Bands Attributed to F₂CO (1800–2100 Å) with the Cameron Bands of CO

Gary L. Workman; C. Weldon Mathews

J. Chem. Phys. 53, 857 (1970) https://doi.org/10.1063/1.1674084

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EPR Study of Phenacite: The PO₄⁴⁻ Radical

M. C. R. Symons

J. Chem. Phys. 53, 857–858 (1970) https://doi.org/10.1063/1.1674085

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ERRATA

Erratum: Microwave Spectrum and Structure of Bicyclo[1.1.0]butane

Kent W. Cox; Marlin D. Harmony; Gordon Nelson; K. B. Wiberg

J. Chem. Phys. 53, 858 (1970) https://doi.org/10.1063/1.1674086

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Erratum: Mössbauer Effect and the Dynamics of the Molecular Solid SnI₄

Y. Hazony

J. Chem. Phys. 53, 858 (1970) https://doi.org/10.1063/1.1674087

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