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Volume 107, Issue 4

22 July 1997

All Issues

ISSN 0021-9606

EISSN 1089-7690

IR–microwave double resonance studies of dipole moments in the $ν_{1}$ and $ν_{3}$ states of ammonia

Mark D. Marshall; Kamil Can Izgi; J. S. Muenter

J. Chem. Phys. 107, 1037–1044 (1997) https://doi.org/10.1063/1.474479

Abstract

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${CO}_{2}$ laser spectroscopy of ammonia molecules and complexes adsorbed on large argon host clusters

Frank Rohmund; Friedrich Huisken

J. Chem. Phys. 107, 1045–1056 (1997) https://doi.org/10.1063/1.474452

Abstract

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Connection between quasielastic Raman scattering and free volume in polymeric glasses and supercooled liquids

V. N. Novikov; A. P. Sokolov; B. Strube; N. V. Surovtsev; E. Duval; A. Mermet

J. Chem. Phys. 107, 1057–1065 (1997) https://doi.org/10.1063/1.474453

Abstract

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The calculation of time-resolved negative-ion-to-neutral-to-positive-ion-spectra with an application to iron-carbonyl

O. Rubner; C. Meier; V. Engel

J. Chem. Phys. 107, 1066–1072 (1997) https://doi.org/10.1063/1.474454

Abstract

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Stilbenoid molecules: An experimental and theoretical study of trans-1-(2-pyridyl)-2-(4-pyridyl)-ethylene and the parent molecule

Sonia Melandri; Gianni Maccaferri; Paolo G. Favero; Walther Caminati; Giorgio Orlandi; Francesco Zerbetto

J. Chem. Phys. 107, 1073–1078 (1997) https://doi.org/10.1063/1.474480

Abstract

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Resonant two-photon ionization spectroscopy of LiCu

Larry M. Russon; Gretchen K. Rothschopf; Michael D. Morse

J. Chem. Phys. 107, 1079–1085 (1997) https://doi.org/10.1063/1.474455

Abstract

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Supplementary Material

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Dynamics of glass-forming liquids. III. Comparing the dielectric α- and β-relaxation of 1-propanol and $o$ -terphenyl

C. Hansen; F. Stickel; T. Berger; R. Richert; E. W. Fischer

J. Chem. Phys. 107, 1086–1093 (1997) https://doi.org/10.1063/1.474456

Abstract

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A study of the predissociation of NaK molecules in the $6^{1} Σ^{+}$ state by optical–optical double resonance spectroscopy

Z. J. Jabbour; J. Huennekens

J. Chem. Phys. 107, 1094–1105 (1997) https://doi.org/10.1063/1.474474

Abstract

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Supplementary Material

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Infrared spectroscopy of the C–H stretching modes of partially F-substituted benzenes. III. The first overtone of fluorobenzene

D. Bassi; C. Corbo; L. Lubich; S. Oss; M. Scotoni

J. Chem. Phys. 107, 1106–1114 (1997) https://doi.org/10.1063/1.474457

Abstract

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Sequential solvation of HCl in argon: High resolution infrared spectroscopy of ${Ar}_{n} HCl$ $(n=1,2,3)$

David T. Anderson; Scott Davis; David J. Nesbitt

J. Chem. Phys. 107, 1115–1127 (1997) https://doi.org/10.1063/1.474458

Abstract

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The forbidden radiative transitions with $ΔS=±1$ in small homonuclear diatomic molecules

Shampa Bhattacharyya; Dilip K. Bhattacharyya

J. Chem. Phys. 107, 1128–1136 (1997) https://doi.org/10.1063/1.475117

Abstract

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Theoretical study of bifurcating reaction paths

Takeshi Yanai; Tetsuya Taketsugu; Kimihiko Hirao

J. Chem. Phys. 107, 1137–1146 (1997) https://doi.org/10.1063/1.474459

Abstract

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Absolute emission cross sections of the Paschen-α line and production dynamics of the $4F$ state of the excited hydrogen atom in $e- H_{2}$ collisions

Nobuaki Yonekura; Kenji Furuya; Keiji Nakashima; Teiichiro Ogawa

J. Chem. Phys. 107, 1147–1151 (1997) https://doi.org/10.1063/1.474460

Abstract

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Preferential formation of $C_{10}^{-}$ upon tandem irradiation of graphite with IR and UV laser pulses

Tomonari Wakabayashi; Takamasa Momose; Tadamasa Shida; Haruo Shiromaru; Michiaki Ohara; Yohji Achiba

J. Chem. Phys. 107, 1152–1155 (1997) https://doi.org/10.1063/1.474461

Abstract

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Total cross sections for low energy collisions of $H_{3}^{+}$ with molecular hydrogen and rare gases

B. L. Peko; R. L. Champion

J. Chem. Phys. 107, 1156–1162 (1997) https://doi.org/10.1063/1.474462

Abstract

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On the relation between electronic structure and molecular dynamics. II. Sensitivity of collision induced rotational excitation of $H_{2}$ by He to the electronic wave function

A. A. Lazarides; H. Rabitz

J. Chem. Phys. 107, 1163–1172 (1997) https://doi.org/10.1063/1.474463

Abstract

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Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations

Jonathan A. Bohmann; Frank Weinhold; Thomas C. Farrar

J. Chem. Phys. 107, 1173–1184 (1997) https://doi.org/10.1063/1.474464

Abstract

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A nontypical atom-diatom van der Waals interaction: ${Ar–C}_{2}$

F. Y. Naumkin; F. R. W. McCourt

J. Chem. Phys. 107, 1185–1194 (1997) https://doi.org/10.1063/1.474475

Abstract

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Toward resolution of the silicon dicarbide $({SiC}_{2})$ saga: Ab initio excursions in the web of polytopism

Ida M. B. Nielsen; Wesley D. Allen; Attila G. Császár; Henry F. Schaefer, III

J. Chem. Phys. 107, 1195–1211 (1997) https://doi.org/10.1063/1.474612

Abstract

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A hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations

Jiali Gao; Cristobal Alhambra

J. Chem. Phys. 107, 1212–1217 (1997) https://doi.org/10.1063/1.474465

Abstract

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Fast evaluation of the Coulomb energy for electron densities

José M. Pérez-Jordá; Weitao Yang

J. Chem. Phys. 107, 1218–1226 (1997) https://doi.org/10.1063/1.474466

Abstract

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Bounds to information entropies for atomic systems

Jianmin Tao; Guobao Li; Jianmin Li

J. Chem. Phys. 107, 1227–1231 (1997) https://doi.org/10.1063/1.474467

Abstract

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Liquid water in the domain of cubic crystalline ice $I_{c}$

P. Jenniskens; S. F. Banham; D. F. Blake; M. R. S. McCoustra

J. Chem. Phys. 107, 1232–1241 (1997) https://doi.org/10.1063/1.474468

Abstract

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Toward a molecular theory of vapor-phase nucleation. V. Self-consistency in the decoupled dimer limit

K. J. Oh; X. C. Zeng; H. Reiss

J. Chem. Phys. 107, 1242–1246 (1997) https://doi.org/10.1063/1.474135

Abstract

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Frozen phases with re-entrant transition for random heteropolymers with composition specific and annealed cross-links

Lorin Gutman; Eugene Shakhnovich

J. Chem. Phys. 107, 1247–1258 (1997) https://doi.org/10.1063/1.474136

Abstract

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Lattice theory of polymer solutions with endgroup effects

Jong-Hoon Ryu; P. D. Gujrati

J. Chem. Phys. 107, 1259–1268 (1997) https://doi.org/10.1063/1.474137

Abstract

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General reptation and scaling of $2d$ athermal polymers on close-packed lattices

Peter H. Nelson; T. Alan Hatton; Gregory C. Rutledge

J. Chem. Phys. 107, 1269–1278 (1997) https://doi.org/10.1063/1.474138

Abstract

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The electrostatic persistence length calculated from Monte Carlo, variational and perturbation methods

Magnus Ullner; Bo Jönsson; Carsten Peterson; Ola Sommelius; Bo Söderberg

J. Chem. Phys. 107, 1279–1287 (1997) https://doi.org/10.1063/1.474139

Abstract

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The role of three dimensional structure in electron transmission through thin organic layers

A. Kadyshevitch; S. P. Ananthavel; R. Naaman

J. Chem. Phys. 107, 1288–1290 (1997) https://doi.org/10.1063/1.474476

Abstract

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Comment on “New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations” [J. Chem. Phys. 103, 10183 (1995)]

János G. Ángyán

J. Chem. Phys. 107, 1291–1292 (1997) https://doi.org/10.1063/1.474477

Abstract

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Response to “Comment on ‘New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations’ ” [J. Chem. Phys. 107, 1291 (1997)]

F. J. Luque; J. M. Bofill; M. Orozco

J. Chem. Phys. 107, 1293–1294 (1997) https://doi.org/10.1063/1.474478

Abstract

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Erratum: “Molecular dynamics simulations of a Gay–Berne nematic liquid crystal: Elastic properties from direct correlation functions” [J. Chem. Phys. 103, 3098 (1995)]

Joachim Stelzer; Hans-Rainer Trebin; Lech Longa

J. Chem. Phys. 107, 1295–1296 (1997) https://doi.org/10.1063/1.475326

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Erratum: “A high-resolution analysis of the ${C̃}^{2} A_{1} {–X̃}^{2} A_{1}$ transition of CaNH₂: Pure precession in polyatomic molecules” [J. Chem. Phys. 106, 4860 (1997)]

Zulfikar Morbi; Chunfeng Zhao; Peter F. Bernath

J. Chem. Phys. 107, 1297 (1997) https://doi.org/10.1063/1.475327

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IR–microwave double resonance studies of dipole moments in the $ν_{1}$ and $ν_{3}$ states of ammonia

${CO}_{2}$ laser spectroscopy of ammonia molecules and complexes adsorbed on large argon host clusters

Connection between quasielastic Raman scattering and free volume in polymeric glasses and supercooled liquids

The calculation of time-resolved negative-ion-to-neutral-to-positive-ion-spectra with an application to iron-carbonyl

Stilbenoid molecules: An experimental and theoretical study of trans-1-(2-pyridyl)-2-(4-pyridyl)-ethylene and the parent molecule

Resonant two-photon ionization spectroscopy of LiCu

Dynamics of glass-forming liquids. III. Comparing the dielectric α- and β-relaxation of 1-propanol and $o$ -terphenyl

A study of the predissociation of NaK molecules in the $6^{1} Σ^{+}$ state by optical–optical double resonance spectroscopy

Infrared spectroscopy of the C–H stretching modes of partially F-substituted benzenes. III. The first overtone of fluorobenzene

Sequential solvation of HCl in argon: High resolution infrared spectroscopy of ${Ar}_{n} HCl$ $(n=1,2,3)$

The forbidden radiative transitions with $ΔS=±1$ in small homonuclear diatomic molecules

Theoretical study of bifurcating reaction paths

Absolute emission cross sections of the Paschen-α line and production dynamics of the $4F$ state of the excited hydrogen atom in $e- H_{2}$ collisions

Preferential formation of $C_{10}^{-}$ upon tandem irradiation of graphite with IR and UV laser pulses

Total cross sections for low energy collisions of $H_{3}^{+}$ with molecular hydrogen and rare gases

On the relation between electronic structure and molecular dynamics. II. Sensitivity of collision induced rotational excitation of $H_{2}$ by He to the electronic wave function

Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations

A nontypical atom-diatom van der Waals interaction: ${Ar–C}_{2}$

Toward resolution of the silicon dicarbide $({SiC}_{2})$ saga: Ab initio excursions in the web of polytopism

A hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations

Fast evaluation of the Coulomb energy for electron densities

Bounds to information entropies for atomic systems

Liquid water in the domain of cubic crystalline ice $I_{c}$

Toward a molecular theory of vapor-phase nucleation. V. Self-consistency in the decoupled dimer limit

Frozen phases with re-entrant transition for random heteropolymers with composition specific and annealed cross-links

Lattice theory of polymer solutions with endgroup effects

General reptation and scaling of $2d$ athermal polymers on close-packed lattices

The electrostatic persistence length calculated from Monte Carlo, variational and perturbation methods

The role of three dimensional structure in electron transmission through thin organic layers

Comment on “New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations” [J. Chem. Phys. 103, 10183 (1995)]

Response to “Comment on ‘New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations’ ” [J. Chem. Phys. 107, 1291 (1997)]

Erratum: “Molecular dynamics simulations of a Gay–Berne nematic liquid crystal: Elastic properties from direct correlation functions” [J. Chem. Phys. 103, 3098 (1995)]

Erratum: “A high-resolution analysis of the ${C̃}^{2} A_{1} {–X̃}^{2} A_{1}$ transition of CaNH₂: Pure precession in polyatomic molecules” [J. Chem. Phys. 106, 4860 (1997)]

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