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


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

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

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