Journal of Chemical Physics

Journal of Chemical Physics, Vol.112, No.3 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (67 articles)

1063 - 1065	A diffusion Monte Carlo accurate interaction potential between H and PsH Mella M, Morosi G, Bressanini D
1066 - 1069	Ab initio calculation of the zero-field splitting parameter D of benzene and naphthalene Bomfleur B, Sironi M, Raimondi M, Voitlander J
1070 - 1081	Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. I. Orthogonal representations Mladenovic M
1082 - 1095	Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. II. Nonorthogonal descriptions of internal molecular geometry Mladenovic M
1096 - 1106	Quantized field description of rotor frequency-driven dipolar recoupling Boender GJ, Vega S, de Groot HJM
1107 - 1112	On the divergent behavior of Moller-Plesset perturbation theory for the molecular electric dipole moment Larsen H, Halkier A, Olsen J, Jorgensen P
1113 - 1121	Radial moments of the electron density: Gas phase results and the effects of solvation Worsnop SK, Boyd RJ, Elorza JM, Sarasola C, Ugalde JM
1122 - 1124	Mapping of simulated localized fluctuations onto a macrosystem: Direct counting in the macrosystem to confirm statistical mechanical theory Bowles RK
1125 - 1132	Gaussian-3 theory using scaled energies Curtiss LA, Raghavachari K, Redfern PC, Pople JA
1133 - 1149	Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations Cui Q, Karplus M
1150 - 1157	The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory Garza J, Nichols JA, Dixon DA
1158 - 1169	Vibronic structure of alkoxy radicals via photoelectron spectroscopy Ramond TM, Davico GE, Schwartz RL, Lineberger WC
1170 - 1177	van der Waals isomers and ionic reactivity of the cluster system para-chlorofluorobenzene/methanol Riehn C, Buchhold K, Reimann B, Djafari S, Barth HD, Brutschy B, Tarakeshwar P, Kim KS
1178 - 1191	Ab initio study of the gas-phase structure and electronic properties of M-CH3 (M=Li, Na) and M-CCH (M=Li, Na, K): A combined post-Hartree-Fock and density functional theory study Scalmani G, Bredas JL, Barone V
1192 - 1203	Water-chain clusters: Vibronic spectra of 7-hydroxyquinoline center dot(H2O)(2) Bach A, Coussan S, Muller A, Leutwyler S
1204 - 1211	Theoretical characterization of the excited-state structures and properties of phenol and its one-water complex Fang WH
1212 - 1220	Six-dimensional calculation of the vibrational spectrum of the HFCO molecule Viel A, Leforestier C
1221 - 1228	Statistical thermodynamics of bond torsional modes Chuang YY, Truhlar DG
1229 - 1239	Molecular dichotomy within an intense high-frequency laser field Nguyen NA, Nguyen-Dang TT
1240 - 1254	Global potential energy surfaces for the H-3(+) system. Analytical representation of the adiabatic ground-state 1 (1)A ' potential Aguado A, Roncero O, Tablero C, Sanz C, Paniagua M
1255 - 1259	Time-dependent quantum mechanical study of photodissociation of molecular oxygen in the Schumann-Runge continuum Balakrishnan N, Jamieson MJ, Dalgarno A, Li Y, Buenker RJ
1260 - 1270	The diffraction signatures of individual vibrational modes in polyatomic molecules Ryu S, Weber PM, Stratt RM
1271 - 1278	Rotationally resolved pulsed-field ionization photoelectron bands for O-2(+)(A (2)Pi(u),v(+)=0-12) in the energy range of 17.0-18.2 eV Song Y, Evans M, Ng CY, Hsu CW, Jarvis GK
1279 - 1286	The vibrational distribution of O-2(X (3)Sigma(-)(g)) produced in the photodissociation of ozone between 226 and 240 and at 266 nm Geiser JD, Dylewski SM, Mueller JA, Wilson RJ, Toumi R, Houston PL
1287 - 1294	Rotational patches: Stark effect, dipole moment, and dynamics of water loosely bound to benzene Emilsson T, Gutowsky HS, de Oliveira G, Dykstra CE
1295 - 1305	Structure and energetics of SinNm clusters: Growth pathways in a heterogenous cluster system Jungnickel G, Frauenheim T, Jackson KA
1306 - 1315	Rotationally resolved pulsed field ionization photoelectron bands for O-2(+)(a (4)Pi(u), v(+)=0-18) in the energy range of 16.0-18.0 eV Song Y, Evans M, Ng CY, Hsu CW, Jarvis GK
1316 - 1320	The strong field photoelectron spectroscopy of acetylene: Evidence for short-lived 4p gerade states via electric field-induced resonance-enhanced multiphoton ionization Moore NP, Levis RJ
1321 - 1329	The microwave spectra and structures of Ar-AgX (X=F,Cl,Br) Evans CJ, Gerry MCL
1330 - 1334	Reactions of C+(P-2(u)) with CO((1)Sigma(+)) from thermal energies to 30 eV Lu WY, Tosi P, Filippi M, Bassi D
1335 - 1343	Experimental and theoretical study of line mixing in methane spectra. III. The Q branch of the Raman nu(1) band Pieroni D, Hartmann JM, Chaussard F, Michaut X, Gabard T, Saint-Loup R, Berger H, Champion JP
1344 - 1352	Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials Schipper PRT, Gritsenko OV, van Gisbergen SJA, Baerends EJ
1353 - 1366	Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF4) and tetrafluorosilane (SiF4) Wang XG, Sibert EL, Martin JML
1367 - 1372	Three-dimensional picture of dynamical structure in liquid water Svishchev IM, Zassetsky AY
1373 - 1382	A fast ab initio model for the calculation of excited electronic states of atoms and molecules in a weakly polarizable environment. I. Theory Kunz CF, Hess BA
1383 - 1389	A fast ab initio model for the calculation of excited electronic states of atoms and molecules in a weakly polarizable environment. II. Application to the spectrum of cesium in liquid helium Kunz CF, Hess BA
1390 - 1394	Mapping volume scale for overlapping clusters Reiss H, Bowles RK
1395 - 1403	Calculation of the vibrational linewidth and line shape of Raman spectra using the relaxation function. I. Method and application to nitrogen Kooi ME, Smit F, Michels JPJ, Schouten JA
1404 - 1412	Calculation of the vibrational linewidth and line shape of Raman spectra using the relaxation function. II. Application to the mixture neon-nitrogen with inhomogeneous broadening due to concentration fluctuations Kooi ME, Michels JPJ, Schouten JA
1413 - 1424	Spin relaxation by dipolar coupling: From motional narrowing to the rigid limit Nevzorov AA, Freed JH
1425 - 1443	Dipolar relaxation in a many-body system of spins of 1/2 Nevzorov AA, Freed JH
1444 - 1448	Matrix isolation and spectroscopic characterization of a linear AlOSi radical Junker M, Friesen M, Schnockel H
1449 - 1456	A simulation study of the decay of the pair correlation function in simple fluids Dijkstra M, Evans R
1457 - 1461	On the identification of the vibrational spectrum of cyclic C-8 in solid Ar Wang SL, Rittby CML, Graham WRM
1462 - 1473	Tumbling and spinning diffusions of acetonitrile in water and organic solvents Wakai C, Saito H, Matubayasi N, Nakahara M
1474 - 1482	Ion pairing and dissociation at liquid/liquid interfaces: Molecular dynamics and continuum models Schweighofer K, Benjamin I
1483 - 1488	Enhanced saturation coverages in adsorption-desorption processes Van Tassel PR, Viot P, Tarjus G, Ramsden JJ, Talbot J
1489 - 1496	Studies of local structure of Cm3+ in borosilicate glass using laser and x-ray spectroscopic methods and computational modeling Liu GK, Zhorin VV, Antonio MR, Li ST, Williams CW, Soderholm L
1497 - 1502	Tensor analysis of the second-order nonlinear optical susceptibility of chiral anisotropic thin films Kauranen M, Van Elshocht S, Verbiest T, Persoons A
1503 - 1509	Dynamics of lithium ions in bismuthate glasses Pan A, Ghosh A
1510 - 1521	Formalism, analytical model, and a priori Green's-function-based calculations of the current-voltage characteristics of molecular wires Hall LE, Reimers JR, Hush NS, Silverbrook K
1522 - 1530	Collision-induced desorption of hydrocarbons physisorbed on Au(111) Libuda J, Scoles G
1531 - 1540	Correlation effects in molecular diffusion in zeolites at infinite dilution Jousse F, Auerbach SM, Vercauteren DP
1541 - 1546	Almost temperature independent charge carrier mobilities in liquid crystals Palenberg MA, Silbey RJ, Malagoli M, Bredas JL
1547 - 1553	Globular state of random copolymers with arbitrary amphiphilicity Ganazzoli F
1554 - 1559	Melt layer solidification of fatty acids in a rectangular cell Fukui K, Maeda K
1560 - 1564	Calculation of helical twisting power for liquid crystal chiral dopants Cook MJ, Wilson MR
1565 - 1573	Monte Carlo simulation of a grafted polymer chain confined in a tube Sotta P, Lesne A, Victor JM
1574 - 1578	Microscopic density fluctuations and solvation in polymeric fluids Garde S, Khare R, Hummer G
1579 - 1584	Generalized van der Waals density functional theory for nonuniform polymers Patra CN, Yethiraj A
1585 - 1597	Theoretical study of polymeric mixtures with different sequence statistics. I. Ising class: Linear random copolymers with different statistical sequences and ternary blends of linear random copolymers with homopolymers Qi SY, Chakraborty AK
1598 - 1605	Theoretical study of polymeric mixtures with different sequence statistics. II. Brazovskii class: Linear random copolymers with diblock copolymers Qi SY, Chakraborty AK
1606 - 1615	Formation and equilibrium properties of living polymer brushes Milchev A, Wittmer JP, Landau DP
1616 - 1617	Comment on "Calculation of ab initio dynamic hyperpolarizabilities of polymers" [J-Chem. Phys. 110, 2717 (1999)] Jacquemin D, Champagne B
1618 - 1618	Response to "Comment on 'Calculation of ab initio dynamic hyperpolarizabilities of polymers' " [J-Chem. Phys. 112, 1616 (2000)] Gu FL, Ladik J
1619 - 1619	Effects of local reactant concentration perturbations in oscillatory catalysis (vol 108, pg 5565, 1998) Lund CD, Surko CM, Maple MB, Yamamoto SY
1620 - 1620	Ab initio calculations on the ground and excited states of BeOH and MgOH (vol 111, pg 10484, 1999) Theodorakopoulos G, Petsalakis ID, Hamilton IP