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Volume 107, Issue 2

8 July 1997

All Issues

ISSN 0021-9606

EISSN 1089-7690

Structure and dynamics of the silacyclobutane radical cation, studied by ab initio and density functional theory and electron spin resonance spectroscopy

Torbjörn Fängström; Sten Lunell; Bernd Engels; Leif A. Eriksson; Masaru Shiotani; Kenji Komaguchi

J. Chem. Phys. 107, 297–306 (1997) https://doi.org/10.1063/1.474441

Abstract

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Laser spectroscopy and density functional calculations on niobium monocarbide

Benoit Simard; Paul I. Presunka; Hans Peter Loock; Attila Bérces; Olli Launila

J. Chem. Phys. 107, 307–318 (1997) https://doi.org/10.1063/1.474391

Abstract

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Transient infrared spectrum of vibrationally excited ${Rh}_{6} {(CO)}_{16}$

Jeffrey Childs; John D. Beckerle

J. Chem. Phys. 107, 319–324 (1997) https://doi.org/10.1063/1.474392

Abstract

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Coherent anti-Stokes Raman spectroscopy of shock-compressed liquid carbon monoxide–oxygen and nitrogen–oxygen mixtures

S. C. Schmidt; D. S. Moore; M. S. Shaw

J. Chem. Phys. 107, 325–336 (1997) https://doi.org/10.1063/1.474393

Abstract

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Infrared laser absorption spectroscopy of rotational and vibration rotational transitions of ${HeH}^{+}$ up to the dissociation threshold

Zhuan Liu; Paul B. Davies

J. Chem. Phys. 107, 337–341 (1997) https://doi.org/10.1063/1.474394

Abstract

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Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in the region $2800–3200 {cm}^{−1}$

Claude Pouchan; Khalil Zaki

J. Chem. Phys. 107, 342–345 (1997) https://doi.org/10.1063/1.474395

Abstract

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Solid-state $N^{14}$ nuclear magnetic resonance techniques for studying slow molecular motions

Edward A. Hill; James P. Yesinowski

J. Chem. Phys. 107, 346–354 (1997) https://doi.org/10.1063/1.474609

Abstract

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Light scattering properties of paramagnetic particles

Y.-B. Du; P. Tong

J. Chem. Phys. 107, 355–362 (1997) https://doi.org/10.1063/1.474396

Abstract

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An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains

Karen Drukker; Sharon Hammes-Schiffer

J. Chem. Phys. 107, 363–374 (1997) https://doi.org/10.1063/1.474397

Abstract

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A combined method for determining reaction paths, minima, and transition state geometries

Philippe Y. Ayala; H. Bernhard Schlegel

J. Chem. Phys. 107, 375–384 (1997) https://doi.org/10.1063/1.474398

Abstract

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Photodissociation of rovibrationally excited $C_{2} H_{2} :$ Observation of two pathways

R. P. Schmid; T. Arusi-Parpar; R.-J. Li; I. Bar; S. Rosenwaks

J. Chem. Phys. 107, 385–391 (1997) https://doi.org/10.1063/1.474399

Abstract

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Statistical model for nonadiabatic decay of an exciplex strongly coupled to a dissociative continuum

Maria S. Topaler; Donald G. Truhlar

J. Chem. Phys. 107, 392–401 (1997) https://doi.org/10.1063/1.474400

Abstract

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Comparison of the Smoluchowski approach with modern alternative approaches to diffusion-influenced fluorescence quenching: The effect of intense excitation pulses

Wolfgang Naumann; Attila Szabo

J. Chem. Phys. 107, 402–407 (1997) https://doi.org/10.1063/1.474401

Abstract

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Theoretical study of the interaction of benzene with ${Rh}^{+}$ and ${Rh}_{2}^{+}$ cations

D. Majumdar; S. Roszak; K. Balasubramanian

J. Chem. Phys. 107, 408–414 (1997) https://doi.org/10.1063/1.474402

Abstract

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Theoretical study of ${CH}_{4}$ photodissociation on the Pt(111) surface

Yoshinobu Akinaga; Tetsuya Taketsugu; Kimihiko Hirao

J. Chem. Phys. 107, 415–424 (1997) https://doi.org/10.1063/1.474403

Abstract

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Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms

Andrew D. Daniels; John M. Millam; Gustavo E. Scuseria

J. Chem. Phys. 107, 425–431 (1997) https://doi.org/10.1063/1.474404

Abstract

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Normal order and extended Wick theorem for a multiconfiguration reference wave function

Werner Kutzelnigg; Debashis Mukherjee

J. Chem. Phys. 107, 432–449 (1997) https://doi.org/10.1063/1.474405

Abstract

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Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

Linda Yu Zhang; Richard A. Friesner; Robert B. Murphy

J. Chem. Phys. 107, 450–459 (1997) https://doi.org/10.1063/1.474406

Abstract

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Theory of the kinetic critical nucleus in binary systems

Jin-Song Li; Kazumi Nishioka; Igor L. Maksimov

J. Chem. Phys. 107, 460–464 (1997) https://doi.org/10.1063/1.474407

Abstract

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Attraction of electrostatic origin between colloids

Luc Belloni; Olivier Spalla

J. Chem. Phys. 107, 465–480 (1997) https://doi.org/10.1063/1.474408

Abstract

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Calculation of the reaction field due to off-center point multipoles

Yong Kong; Jay W. Ponder

J. Chem. Phys. 107, 481–492 (1997) https://doi.org/10.1063/1.474409

Abstract

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Orientational relaxation times of rhodamine 700 in glycerol-water mixtures

Mischa Megens; Rudolf Sprik; Gerard H. Wegdam; Ad Lagendijk

J. Chem. Phys. 107, 493–498 (1997) https://doi.org/10.1063/1.474410

Abstract

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Theoretical study of hydrogen bonding in liquid and gaseous $N$ -methylformamide

R. Ludwig; F. Weinhold; T. C. Farrar

J. Chem. Phys. 107, 499–507 (1997) https://doi.org/10.1063/1.474411

Abstract

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Analytical solutions for the dynamic Kerr effect: Linear response of polar and polarizable molecules to a weak ac electric field superimposed on a strong dc bias field

J. L. Déjardin; P. M. Déjardin; Yu. P. Kalmykov

J. Chem. Phys. 107, 508–523 (1997) https://doi.org/10.1063/1.474412

Abstract

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Instantaneous perspectives on solute relaxation in fluids: The common origins of nonpolar solvation dynamics and vibrational population relaxation

Ross E. Larsen; Edwin F. David; Grant Goodyear; Richard M. Stratt

J. Chem. Phys. 107, 524–543 (1997) https://doi.org/10.1063/1.474413

Abstract

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The role of the attractive potential of a droplet in unary and binary steady state nucleation

Hanna Arstila; Oleg V. Vasil’ev; Markku Kulmala

J. Chem. Phys. 107, 544–549 (1997) https://doi.org/10.1063/1.474414

Abstract

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Measurement and analysis of the scattered light in the critical ionic solution of ethylammonium nitrate in $n$ -octanol

M. Bonetti; C. Bagnuls; C. Bervillier

J. Chem. Phys. 107, 550–561 (1997) https://doi.org/10.1063/1.474415

Abstract

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Structural study of liquid methylene chloride with reverse Monte Carlo simulation

Pál Jedlovszky

J. Chem. Phys. 107, 562–570 (1997) https://doi.org/10.1063/1.474416

Abstract

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Circumventing the pathological behavior of path-integral Monte Carlo for systems with Coulomb potentials

M. H. Müser; B. J. Berne

J. Chem. Phys. 107, 571–575 (1997) https://doi.org/10.1063/1.474442

Abstract

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Ferroelectric properties of pyridinium perrhenate

J. Wąsicki; P. Czarnecki; Z. Pająk; W. Nawrocik; W. Szczepański

J. Chem. Phys. 107, 576–579 (1997) https://doi.org/10.1063/1.474417

Abstract

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Mesoscopic interpretation of Fokker-Planck equation describing time behavior of liquid crystal orientation

W. Muschik; B. Su

J. Chem. Phys. 107, 580–584 (1997) https://doi.org/10.1063/1.474418

Abstract

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Determination of iodine adlayer structures on Au(111) by scanning tunneling microscopy

Lin Huang; Peter Zeppenfeld; Sebastian Horch; George Comsa

J. Chem. Phys. 107, 585–591 (1997) https://doi.org/10.1063/1.474419

Abstract

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Effect of solvent quality on the conformation and relaxation of polymers via dissipative particle dynamics

Y. Kong; C. W. Manke; W. G. Madden; A. G. Schlijper

J. Chem. Phys. 107, 592–602 (1997) https://doi.org/10.1063/1.474420

Abstract

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Quasielastic neutron scattering study on rotational aromatic groups of a thermotropic copolyester (vectra)

Satoshi Koizumi

J. Chem. Phys. 107, 603–612 (1997) https://doi.org/10.1063/1.475157

Abstract

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Molecular dynamics simulations of structural formation of a single polymer chain: Bond-orientational order and conformational defects

Susumu Fujiwara; Tetsuya Sato

J. Chem. Phys. 107, 613–622 (1997) https://doi.org/10.1063/1.474421

Abstract

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Phase separation dynamics in mixtures containing surfactants

J. Melenkevitz; S. H. Javadpour

J. Chem. Phys. 107, 623–629 (1997) https://doi.org/10.1063/1.474422

Abstract

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Surfactant induced Marangoni motion of a droplet into an external liquid medium

Hamidou Haidara; Laurent Vonna; Jacques Schultz

J. Chem. Phys. 107, 630–637 (1997) https://doi.org/10.1063/1.474423

Abstract

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Micellar aggregates near the isotropic-cubic liquid crystal phase transition

Valeria Castelletto; Rosangela Itri; Lia Q. Amaral

J. Chem. Phys. 107, 638–644 (1997) https://doi.org/10.1063/1.474424

Abstract

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Specular x-ray reflectivity studies of microstructure and ordering in self-assembled multilayers

A. Malik; W. Lin; M. K. Durbin; T. J. Marks; P. Dutta

J. Chem. Phys. 107, 645–652 (1997) https://doi.org/10.1063/1.474425

Abstract

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High-order commensurate structures of ${CF}_{4}$ on Cu(110) from interaction potential calculations

A. Marmier; P. N. M. Hoang; C. Ramseyer; C. Girardet; V. Diercks; P. Zeppenfeld

J. Chem. Phys. 107, 653–660 (1997) https://doi.org/10.1063/1.474426

Abstract

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Time-resolved vibrationally mediated photodissociation of ${HNO}_{3} :$ Watching vibrational energy flow

Dieter Bingemann; Michael P. Gorman; Andrew M. King; F. Fleming Crim

J. Chem. Phys. 107, 661–664 (1997) https://doi.org/10.1063/1.474443

Abstract

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Laser-induced fluorescence spectroscopy of the ketenyl radical

L. R. Brock; B. Mischler; Eric A. Rohlfing; Ryan T. Bise; Daniel M. Neumark

J. Chem. Phys. 107, 665–668 (1997) https://doi.org/10.1063/1.474427

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Optical–optical double resonance spectroscopy: The ${G̃}^{2} Π$ state of CaOH and CaOD

R. A. Hailey; C. Jarman; P. F. Bernath

J. Chem. Phys. 107, 669–670 (1997) https://doi.org/10.1063/1.474428

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Eigensolution of a singular operator $δ(x)d/dx+d/dxδ(x)$

Tae Jun Park

J. Chem. Phys. 107, 671 (1997) https://doi.org/10.1063/1.474429

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Erratum: Symmetry-adapted perturbation theory of nonadditive three-body interactions in van der Waals molecules. I. General theory [J. Chem. Phys. 103, 8058 (1995)]

Robert Moszynski; Paul E. S. Wormer; Bogumil Jeziorski; Ad van der Avoird

J. Chem. Phys. 107, 672–673 (1997) https://doi.org/10.1063/1.475325

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