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Issues
8 December 1999
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Electron-induced “localized atomic reaction” (LAR): Chlorobenzene adsorbed on
J. Chem. Phys. 111, 9905–9907 (1999)
https://doi.org/10.1063/1.480325
THEORETICAL METHODS AND ALGORITHMS
General relationship between complex impedance and linear stability in electrochemical systems
J. Chem. Phys. 111, 9908–9917 (1999)
https://doi.org/10.1063/1.480345
Spin–spin model for two-level system/bath problems: A numerical study
J. Chem. Phys. 111, 9918–9923 (1999)
https://doi.org/10.1063/1.480346
Application of interpolated potential energy surfaces to quantum reactive scattering
J. Chem. Phys. 111, 9924–9931 (1999)
https://doi.org/10.1063/1.480344
A diffusion equation for Brownian motion with arbitrary frictional coefficient: Application to the turnover problem
J. Chem. Phys. 111, 9932–9943 (1999)
https://doi.org/10.1063/1.480343
A single Lanczos propagation method for calculating transition amplitudes
J. Chem. Phys. 111, 9944–9951 (1999)
https://doi.org/10.1063/1.480347
Reaction dynamics on a thermally fluctuating potential
J. Chem. Phys. 111, 9952–9957 (1999)
https://doi.org/10.1063/1.480348
On the direct evaluation of the equilibrium distribution of clusters by simulation
J. Chem. Phys. 111, 9958–9964 (1999)
https://doi.org/10.1063/1.480349
Comparison between two methods for mapping fluctuations in a simulation cell onto a macrovolume
J. Chem. Phys. 111, 9965–9970 (1999)
https://doi.org/10.1063/1.480350
Histogram filtering: A technique to optimize wave functions for use in Monte Carlo simulations
J. Chem. Phys. 111, 9971–9981 (1999)
https://doi.org/10.1063/1.480351
A consistent third-order propagator method for electronic excitation
J. Chem. Phys. 111, 9982–9999 (1999)
https://doi.org/10.1063/1.480352
Interfacing relativistic and nonrelativistic methods. III. Atomic 4-spinor expansions and integral approximations
J. Chem. Phys. 111, 10000–10007 (1999)
https://doi.org/10.1063/1.480353
GAS PHASE DYNAMICS AND STRUCTURE: SPECTROSCOPY, MOLECULAR INTERACTIONS, SCATTERING, AND PHOTOCHEMISTRY
Joint local- and normal-mode studies of the overtone spectra of the methyl halides: and
J. Chem. Phys. 111, 10021–10033 (1999)
https://doi.org/10.1063/1.480355
Theory and ab initio calculations of photoabsorption spectra: The lowest Rydberg resonances in HCl
J. Chem. Phys. 111, 10034–10045 (1999)
https://doi.org/10.1063/1.480339
An empirical potential energy surface for the Ne–OH/D complexes
J. Chem. Phys. 111, 10053–10060 (1999)
https://doi.org/10.1063/1.480391
Molecular-dynamics study of rotational alignment of drifting in helium—velocity and angular momentum distribution functions
J. Chem. Phys. 111, 10061–10068 (1999)
https://doi.org/10.1063/1.480357
Vibrational excitation in collisions: Quantum calculations and experiment
J. Chem. Phys. 111, 10069–10076 (1999)
https://doi.org/10.1063/1.480358
Water dimer to pentamer with an excess electron: Ab initio study
J. Chem. Phys. 111, 10077–10087 (1999)
https://doi.org/10.1063/1.480326
Vibronic interactions in the tri- and tetra-anions
J. Chem. Phys. 111, 10088–10092 (1999)
https://doi.org/10.1063/1.480359
Photoionization-efficiency spectrum and ionization energy of
J. Chem. Phys. 111, 10093–10098 (1999)
https://doi.org/10.1063/1.480360
The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in and
Christof Hättig; Helena Larsen; Jeppe Olsen; Poul Jo/rgensen; Henrik Koch; Berta Fernández; Antonio Rizzo
J. Chem. Phys. 111, 10099–10107 (1999)
https://doi.org/10.1063/1.480361
The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients
Henrik Koch; Christof Hättig; Helena Larsen; Jeppe Olsen; Poul Jo/rgensen; Berta Fernández; Antonio Rizzo
J. Chem. Phys. 111, 10108–10118 (1999)
https://doi.org/10.1063/1.480362
CONDENSED PHASE DYNAMICS, STRUCTURE, AND THERMODYNAMICS: SPECTROSCOPY, REACTIONS, AND RELAXATION
An efficient Brownian dynamics method for calculating the time-dependent rate coefficients of diffusion-influenced reactions
J. Chem. Phys. 111, 10119–10125 (1999)
https://doi.org/10.1063/1.480363
Quantum dynamics with dissipation: A treatment of dephasing in the stochastic Schrödinger equation
J. Chem. Phys. 111, 10126–10136 (1999)
https://doi.org/10.1063/1.480390
Stochastic Schrödinger equation. II. A study of the coherence seen in pump-probe experiments that use a strong pump laser
J. Chem. Phys. 111, 10137–10147 (1999)
https://doi.org/10.1063/1.480364
Electronic structure and magnetic properties of high-spin octahedral Co(II) complexes:
J. Chem. Phys. 111, 10148–10158 (1999)
https://doi.org/10.1063/1.480365
Molecular-level description of temperature and pressure effects on the viscosity of water
J. Chem. Phys. 111, 10171–10176 (1999)
https://doi.org/10.1063/1.480367
Ionization reactions of ion complexes in mesoscopic water clusters
J. Chem. Phys. 111, 10183–10191 (1999)
https://doi.org/10.1063/1.480369
Spectroscopy of trapped in rare gas matrices. I. Theoretical model for low-lying vibrational levels
J. Chem. Phys. 111, 10192–10201 (1999)
https://doi.org/10.1063/1.480370
Spectroscopy of trapped in rare gas matrices. II. Vibrational energies and transition moments of low-lying levels
J. Chem. Phys. 111, 10202–10209 (1999)
https://doi.org/10.1063/1.480340
Dynamic properties of simple liquids: Dependence on the softness of the potential core
J. Chem. Phys. 111, 10210–10216 (1999)
https://doi.org/10.1063/1.480371
Optical excitations and coupling constants in and complexes in oxides: Density functional study
J. Chem. Phys. 111, 10217–10228 (1999)
https://doi.org/10.1063/1.480372
Equation of state, phase transition, decomposition of β-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) at high pressures
J. Chem. Phys. 111, 10229–10235 (1999)
https://doi.org/10.1063/1.480341
Improvement on Lennard-Jones–Devonshire theory for predicting liquid–solid phase transition
J. Chem. Phys. 111, 10236–10241 (1999)
https://doi.org/10.1063/1.480373
Clathrate hydrates in the system at pressures and temperatures up to 30 kbar and 140 °C
J. Chem. Phys. 111, 10242–10247 (1999)
https://doi.org/10.1063/1.480342
SURFACES, INTERFACES, AND MATERIALS
Simulation of crystal growth from Lennard-Jones solutions
J. Chem. Phys. 111, 10248–10260 (1999)
https://doi.org/10.1063/1.480374
Interaction of gas-phase atomic chlorine with a silicon surface: Reactions on bare and hydrogen-chemisorbed surface sites
J. Chem. Phys. 111, 10261–10274 (1999)
https://doi.org/10.1063/1.480375
Chemical potentials and potential distributions of inclusion gas in quenched-annealed random porous media
J. Chem. Phys. 111, 10275–10286 (1999)
https://doi.org/10.1063/1.480376
Photochemistry of disilane adsorbed on a H terminated Si(100) surface
J. Chem. Phys. 111, 10287–10302 (1999)
https://doi.org/10.1063/1.480377
Glancing incidence scattering of hyperthermal and from graphite: Angular and velocity distributions of neutrals
J. Chem. Phys. 111, 10303–10313 (1999)
https://doi.org/10.1063/1.480378
Langmuir monolayers as disordered solids: Disorder and elastic fluctuations in mesophases
J. Chem. Phys. 111, 10321–10329 (1999)
https://doi.org/10.1063/1.480380
POLYMERS, BIOPOLYMERS, AND COMPLEX SYSTEMS
Size and number density of precrystalline aggregates in lysozyme crystallization process
J. Chem. Phys. 111, 10330–10337 (1999)
https://doi.org/10.1063/1.480381
Phase separation of weakly ionized polymer gels during shrinking phase transition
J. Chem. Phys. 111, 10338–10346 (1999)
https://doi.org/10.1063/1.480382
Semiempirical method for calculating structure and band gap of semiconducting polymers
J. Chem. Phys. 111, 10347–10353 (1999)
https://doi.org/10.1063/1.480383
The spin signature of charged photoexcitations in carbazolyl substituted polydiacetylene
J. Chem. Phys. 111, 10354–10361 (1999)
https://doi.org/10.1063/1.480384
On the role of conformational geometry in protein folding
J. Chem. Phys. 111, 10375–10380 (1999)
https://doi.org/10.1063/1.480387
Monte Carlo and numerical self-consistent field study of end-tethered polymers in good solvent
J. Chem. Phys. 111, 10381–10388 (1999)
https://doi.org/10.1063/1.480388
LETTERS TO THE EDITOR
Notes
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.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.