The Journal of Chemical Physics, 2000, V 113, N 19, November 15.

 
TE Direct ab initio variational calculation of vibrational energies
of the H_{2}O...Cl^{-} complex and resolution of experimental differences
AU Stephan Irle and Joel M.Bowman
PP 8401-8403
FOCUS ARTICLES


TE Triplet state solvation dynamics: Basics and applications
AU Ranko Richert
PP 8404-8429
ARTICLES


TE Relative energies of the C_{2}H_{2}S_{2} isomers 1,2-dithiete
and dithioglyoxal: Peculiar basis set dependencies of density
functional theory and ab initio methods
AU Alexey Timoshkin and Gernot Frenking
PP 8430-8433

TE The ground state of harmonium
AU Jerzy Cioslowski and Katarzyna Pernal
PP 8434-8443

TE Simulation and extrapolation of coexistence properties with
single-phase and two-phase ensembles
AU Fernando A.Escobedo
PP 8444-8456

TE On the systematic improvement of fixed-node diffusion quantum
Monte Carlo energies using pair natural orbital CI guide
functions
AU Arne Luechow and Reinhold F.Fink
PP 8457-8463

TE Analytical unitary bounds on quantum dynamics: Design of optimum
NMR experiments in two-spin-(1/2) systems
AU Thomas S.Untidt and Niels Chr.Nielsen
PP 8464-8471

TE A method to improve the agreement between calculated and
observed vibrational frequencies after scaling of a quantum
mechanical force field
AU Juan F.Arenas, Silvia P.Centeno, Juan I.Marcos, Juan C.Otero,
and Juan Soto
PP 8472-8477

TE Excitation energies of dissociating H_{2}: A problematic case
for the adiabatic approximation of time-dependent density
functional theory
AU O.V.Gritsenko, S.J.A.van Gisbergen, A.Goerling, and E.J.Baerends
PP 8478-8489

TE The active-space equation-of-motion coupled-cluster methods for
excited electronic states: The EOMCCSDt approach
AU Karol Kowalski and Piotr Piecuch
PP 8490-8502

TE New scheme for solving the amplitude equations in the
state-specific coupled cluster theory with complete active space
reference for ground and excited states
AU Vladimir V.Ivanov and Ludwik Adamowicz
PP 8503-8513

TE Accurate atomic line wavelengths from astronomical sky spectra
AU T.G.Slanger, D.L.Huestis, P.C.Cosby, and D.E.Osterbrock
PP 8514-8520

TE Hydration shell structure of the OH^{-}(H_{2}O)_{n=1-15}
clusters from a model potential energy function
AU Alice Vegiri and Sergei V.Shevkunov
PP 8521-8530

TE A theoretical and experimental study of the
ethyl-p-aminobenzoate (H_{2}O)_{n} (n=1-4) complexes
AU Jose A.Fernandez, Asier Longarte, In~igo Unamuno,
and Fernando Castan~o
PP 8531-8540

TE Experimental and theoretical study of
methyl-p-aminobenzoate/ammonia complexes. I. MAB(NH_{3})_{1}
AU J.A.Fernandez, A.Longarte, I.Unamuno, and F.Castan~o
PP 8541-8548

TE Experimental and theoretical study of
methyl-p-aminobenzoate/ammonia complexes. II. MAB(NH_{3})_{2-4}
AU Asier Longarte, Jose A.Fernandez, In~igo Unamuno,
and Fernando Castan~o
PP 8549-8555

TE A complete active space self-consistent field multireference
configuration interaction study of the low-lying excited states of BrO
AU Yumin Li, Joseph S.Francisco, and Kirk A.Peterson
PP 8556-8560

TE Collision-induced dissociation dynamics in O_{2}^{+}+Ne(Ar)
collisions: The role of electronic excitation
AU Rainer A.Dressler, Yu-hui Chiu, Dale J.Levandier, and C.Y.Ng
PP 8561-8566

TE Vibrational relaxation in pyridine upon supersonic expansion
AU Assimo Maris, Laura B.Favero, Roberto Danieli, Paolo G.Favero,
and Walther Caminati
PP 8567-8573

TE Reactions of O_{2}^{+} with OH-isoprene adduct isomers:
Exothermicity, product ions, and rate constants
AU Renyi Zhang and Wenfang Lei
PP 8574-8579

TE The spectroscopy of AgF: CASSCF+CASPT2 calculations on the
lowest ^{3}Sigma^{+}, ^{1}Sigma^{+}, ^{3}Pi, ^{1}Pi, ^{3}Delta,
and ^{1}Delta excited states
AU A.Ramirez-Solis and J.P.Daudey
PP 8580-8588

TE The origin of Lambda-doubling effect for the B ^{1}PI and D
^{1}PI states of NaK
AU S.O.Adamson, A.Zaitsevskii, E.A.Pazyuk, A.V.Stolyarov,
M.Tamanis, R.Ferber, and R.Cimiraglia
PP 8589-8593

TE Magnetic rotation molecular spectroscopy using an oscillating
field
AU C.D.Boone, F.W.Dalby, and I.Ozier
PP 8594-8607

TE Excited states and photodissociation dynamics of the triiodine
radical (I_{3})
AU Hyeon Choi, Travis R.Taylor, Ryan T.Bise, Alexandra A.Hoops,
and Daniel M.Neumark
PP 8608-8614

TE Simulation of nanoscale density fluctuations
AU Howard Reiss and Richard K.Bowles
PP 8615-8630

TE Momentum space densities for the beryllium isoelectronic series
AU F.J.Galvez, E.Buendia, and A.Sarsa
PP 8631-8636

TE Interference effects in the predissociation of the Cs_{2} C
^{1}Pi_{u} and (2)^{3}Pi_{u} states through the dissociative
(2)^{3}Sigma_{u}^{+} state
AU Yasuyuki Kimura, Helene Lefebvre-Brion, Shunji Kasahara,
Hajime Kato, Masaaki Baba, and Roland Lefebvre
PP 8637-8642

TE Crossed beam reaction of cyano radicals with hydrocarbon
molecules. III. Chemical dynamics of vinylcyanide
(C_{2}H_{3}CN;X ^{1}A') formation from reaction of CN(X
^{2}Sigma^{+}) with ethylene, C_{2}H_{4}(X ^{1}A_{g})
AU N.Balucani, O.Asvany, A.H.H.Chang, S.H.Lin, Y.T.Lee, R.I.Kaiser,
and Y.Osamura
PP 8643-8655

TE Crossed beam reaction of cyano radicals with hydrocarbon
molecules. IV. Chemical dynamics of cyanoacetylene (HCCCN; X
^{1}Sigma^{+}) formation from reaction of CN(X ^{2}Sigma^{+})
with acetylene, C_{2}H_{2}(X ^{1}Sigma_{g}^{+})
AU L.C.L.Huang, O.Asvany, A.H.H.Chang, N.Balucani, S.H.Lin,
Y.T.Lee, R.I.Kaiser, and Y.Osamura
PP 8656-8666

TE Diamagnetism of helium
AU L.W.Bruch and F.Weinhold
PP 8667-8670

TE Facilitated spin models, mode coupling theory, and
ergodic-nonergodic transitions
AU Steven J.Pitts, Thomas Young, and Hans C.Andersen
PP 8671-8679

TE Ga^{+}, In^{+}, and Tl^{+} impurities in alkali halide crystals:
Distortion trends
AU Andres Aguado
PP 8680-8685

TE Excluded volume effects on the diffusion-influenced reaction:
The many-particle kernel approach
AU Juhyeok Lee, Jaeyoung Sung, and Sangyoub Lee
PP 8686-8692

TE A theoretical investigation of the temperature dependence of the
optical Kerr effect and Raman spectroscopy of liquid CS_{2}
AU Xingdong Ji, Heather Ahlborn, Brian Space, and Preston B.Moore
PP 8693-8699

TE Matrix infrared spectra and quantum chemical calculations of the
MCO^{-} (M=Si, Ge, Sn) anions
AU Luning Zhang, Jian Dong, and Mingfei Zhou
PP 8700-8705

TE Evidence for nonideality in the fundamental liquid mixture
(^{36}Ar+^{40}Ar)
AU L.P.N.Rebelo, F.A.Dias, J.N.C.Lopes, J.C.G.Calado,
M.Nunes da Ponte, and G.Jancso
PP 8706-8716

TE A nonperturbative density functional analysis for nonuniform
Lennard-Jones fluid
AU Shiqi Zhou
PP 8717-8718

TE Inhomogeneous mixture system: A density functional formalism
based on the universality of the free energy density functional
AU Shiqi Zhou
PP 8719-8723

TE Static zero field splitting effects on the electronic relaxation
of paramagnetic metal ion complexes in solution
AU S.Rast, P.H.Fries, and E.Belorizky
PP 8724-8735

TE Single-particle dynamics in dimethyl-sulfoxide/water eutectic
mixture by neutron scattering
AU Joa~o T.Cabral, Alenka Luzar, Jose Teixeira,
and Marie-Claire Bellissent-Funel
PP 8736-8745

TE The effects of temperature and morphology on electron
transmission and stimulated desorption of H^{-} from thin
hydrocarbon films
AU A.D.Bass, L.Parenteau, F.Weik, and L.Sanche
PP 8746-8752

TE Open-system quantum dynamics for gas-surface scattering:
Nonlinear dissipation and mapped Fourier grid methods
AU Mathias Nest and Peter Saalfrank
PP 8753-8761

TE Energy disposal in collisions of nitric oxide with molecular
adlayers on transition metal single crystal surfaces: Rotational
energy disposal
AU M.K.Ainsworth, J.McCombie, M.R.S.McCoustra, and M.A.Chesters
PP 8762-8773

TE Calculation of the refractive indices in the optically anomalous
crystal of 1,5-dichloro-2,3-dinitrobenzene
AU R.W.Munn
PP 8774-8782

TE Fourier transform infrared and dielectric study of
water-C_{12}E_{4} liquid crystals
AU E.Caponetti, P.D'Angelo, L.Pedone, and V.Turco Liveri
PP 8783-8790

TE Diffusion of isobutane in silicalite studied by transition path
sampling
AU Thijs J.H.Vlugt, Christoph Dellago, and Berend Smit
PP 8791-8799

TE Atomic indentation and friction of self-assembled monolayers by
hybrid molecular simulations
AU Yongsheng Leng and Shaoyi Jiang
PP 8800-8806

TE Effect of foreign particles on the growth of faceted crystal faces
AU X.Y.Liu
PP 8807-8816

TE Surface charge induced modifications of the structure and
dynamics of mixed dipolar liquids at solid-liquid interfaces: A
molecular dynamics simulation study
AU Sanjib Senapati and Amalendu Chandra
PP 8817-8826

TE Sum-frequency generation (SFG) vibrational spectroscopy of side
alkyl chain structures of polyimide surfaces
AU Masahito Oh-e, Alexander I.Lvovsky, Xing Wei, and Y.R.Shen
PP 8827-8832

TE Rheology of lubricant basestocks: A molecular dynamics study of
C_{30} isomers
AU J.D.Moore, S.T.Cui, H.D.Cochran, and P.T.Cummings
PP 8833-8840

TE Self-consistent integral equation theory for semiflexible chain
polyelectrolyte solutions
AU Chwen-Yang Shew and Arun Yethiraj
PP 8841-8847

TE Novel mechanism of fast relaxation of photo-induced anisotropy
in a poly containing p-cyanoazobenzene
AU Won-Jae Joo, Hee-Deuk Shin, Cha-Hwan Oh, Seok-Ho Song,
Pill-Soo Kim, Bong-Soo Ko, and Yang-Kyoo Han
PP 8848-8851
LETTERS TO THE EDITOR


TE Photoelectron spectroscopy of SnO^{-}
AU Gustavo E.Davico, Tanya M.Ramond, and W.Carl Lineberger
PP 8852-8853

TE Erratum: "Femtosecond stimulated emission pumping:
Characterization of the I_{2}^{-} ground state" [J. Chem. Phys.,
v.112, 8847 (2000)]
AU Martin T.Zanni, Alison V.Davis, Christian Frischkorn,
Mohammed Elhanine, and Daniel M.Neumark
PP 8854