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Issues
1 April 1998
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Competitive solvation of by benzene and water: Cation-π interactions and π-hydrogen bonds
J. Chem. Phys. 108, 5151–5154 (1998)
https://doi.org/10.1063/1.476310
Transient solvent dynamics and incoherent control of photodissociation pathways in cluster ions
J. Chem. Phys. 108, 5155–5158 (1998)
https://doi.org/10.1063/1.475928
Hydrogen bonding of water with aromatic hydrocarbons at high temperature and pressure
J. Chem. Phys. 108, 5159–5160 (1998)
https://doi.org/10.1063/1.475953
Direct experimental evidence for the thermal nature of delayed electron emission from a superhot molecule
J. Chem. Phys. 108, 5165–5168 (1998)
https://doi.org/10.1063/1.476312
Kinetics of microemulsion formation in polymer mixtures
J. Chem. Phys. 108, 5173–5176 (1998)
https://doi.org/10.1063/1.476313
THEORETICAL METHODS AND ALGORITHMS
Relativistic and correlation effects on molecular properties: The interhalogens ClF, BrF, BrCl, IF, ICl, and IBr
J. Chem. Phys. 108, 5177–5184 (1998)
https://doi.org/10.1063/1.476314
Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory
J. Chem. Phys. 108, 5185–5193 (1998)
https://doi.org/10.1063/1.475955
Quantum reactive scattering for three-body systems via optimized preconditioning, as applied to the reaction
J. Chem. Phys. 108, 5216–5224 (1998)
https://doi.org/10.1063/1.475958
Multicenter integrals of spherical Laguerre Gaussian orbitals by generalized spherical gradient operators
J. Chem. Phys. 108, 5230–5242 (1998)
https://doi.org/10.1063/1.475960
Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method
J. Chem. Phys. 108, 5243–5254 (1998)
https://doi.org/10.1063/1.475961
Sixth-order energy corrections with converged coupled cluster singles and doubles amplitudes
J. Chem. Phys. 108, 5255–5264 (1998)
https://doi.org/10.1063/1.475962
GAS PHASE DYNAMICS AND STRUCTURE: SPECTROSCOPY, MOLECULAR INTERACTIONS, SCATTERING, AND PHOTOCHEMISTRY
The unimolecular dissociation of on the lowest triplet potential-energy surface
J. Chem. Phys. 108, 5281–5288 (1998)
https://doi.org/10.1063/1.476315
Collisional intrashell transitions in alkali Rydberg atoms under zero-electron-kinetic-energy conditions
J. Chem. Phys. 108, 5295–5309 (1998)
https://doi.org/10.1063/1.475965
Anharmonicity and cross section for absorption of radiation by water dimer
J. Chem. Phys. 108, 5319–5329 (1998)
https://doi.org/10.1063/1.475967
Mass-resolved VUV laser spectroscopy of XeAr: Two competing predissociation pathways in the state
J. Chem. Phys. 108, 5330–5337 (1998)
https://doi.org/10.1063/1.475968
Quasiclassical trajectory simulations of collisional vibrationally excited II. Dependence on rotational excitation
J. Chem. Phys. 108, 5338–5348 (1998)
https://doi.org/10.1063/1.475969
Potential energy surfaces of NaFH
J. Chem. Phys. 108, 5349–5377 (1998)
https://doi.org/10.1063/1.475344
Time-dependent quantum mechanical calculations on for total angular momentum
J. Chem. Phys. 108, 5404–5413 (1998)
https://doi.org/10.1063/1.475929
Primary and secondary processes in the 193 nm photodissociation of vinyl chloride
J. Chem. Phys. 108, 5414–5425 (1998)
https://doi.org/10.1063/1.475930
Rotational structure in the absorption spectra of and near 1 μm: A comparative study of the and states
J. Chem. Phys. 108, 5449–5457 (1998)
https://doi.org/10.1063/1.475933
Relativistic effects in silicon chemistry: Are the experimental heats of formation of the silicon atom and compatible?
J. Chem. Phys. 108, 5465–5468 (1998)
https://doi.org/10.1063/1.475935
Molecular similarity based on information entropies and distances
Minhhuy Hồ; Vedene H. Smith, Jr.; Donald F. Weaver; Carlo Gatti; Robin P. Sagar; Rodolfo O. Esquivel
J. Chem. Phys. 108, 5469–5475 (1998)
https://doi.org/10.1063/1.476316
Reactivity of niobium clusters with nitrogen and deuterium
J. Chem. Phys. 108, 5476–5490 (1998)
https://doi.org/10.1063/1.475936
CONDENSED PHASE DYNAMICS, STRUCTURE, AND THERMODYNAMICS: SPECTROSCOPY, REACTIONS, AND RELAXATION
Reversible work of formation of an embryo of a new phase within a uniform macroscopic mother phase
J. Chem. Phys. 108, 5498–5505 (1998)
https://doi.org/10.1063/1.475938
Pressure-induced change of the stereochemical activity of a lone electron pair
J. Chem. Phys. 108, 5506–5509 (1998)
https://doi.org/10.1063/1.475939
Theoretical investigations on the reactions and Electronic structure calculations and kinetic analysis
J. Chem. Phys. 108, 5510–5521 (1998)
https://doi.org/10.1063/1.475940
Infrared hole burning of ammonium tartrate: How high a barrier can be overcome?
J. Chem. Phys. 108, 5522–5528 (1998)
https://doi.org/10.1063/1.475941
Linear and nonlinear optical properties of platinum-ethynyl
J. Chem. Phys. 108, 5537–5541 (1998)
https://doi.org/10.1063/1.475943
SURFACES, INTERFACES, AND MATERIALS
Electronic structure of benzene adsorbed on single-domain Si(001)- A combined experimental and theoretical study
S. Gokhale; P. Trischberger; D. Menzel; W. Widdra; H. Dröge; H.-P. Steinrück; U. Birkenheuer; U. Gutdeutsch; N. Rösch
J. Chem. Phys. 108, 5554–5564 (1998)
https://doi.org/10.1063/1.475945
Effects of local reactant concentration perturbations in oscillatory catalysis
J. Chem. Phys. 108, 5565–5570 (1998)
https://doi.org/10.1063/1.475946
Kinetic oscillations in the catalytic CO oxidation on Pt single crystal surfaces: Theory and simulation
J. Chem. Phys. 108, 5571–5580 (1998)
https://doi.org/10.1063/1.475341
POLYMERS, BIOPOLYMERS, AND COMPLEX SYSTEMS
The polymerization of actin: Study by small angle neutron scattering
J. Chem. Phys. 108, 5599–5607 (1998)
https://doi.org/10.1063/1.475948
Diamond lattice model of semicrystalline polyethylene in the amorphous region
J. Chem. Phys. 108, 5608–5620 (1998)
https://doi.org/10.1063/1.475949
Brownian dynamics simulation of diffusion-limited polymerization of rodlike molecules: Anisotropic translation diffusion
J. Chem. Phys. 108, 5626–5634 (1998)
https://doi.org/10.1063/1.475951
Tethered chains in theta solvent conditions: An experimental study involving Langmuir diblock copolymer monolayers
J. Chem. Phys. 108, 5635–5645 (1998)
https://doi.org/10.1063/1.475952
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.