Works matching IS 00207608 AND DT 1996 AND VI 63 AND IP 2

Results: 28

Gauges and fluxes in multiphoton absorption by H.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 403, doi. 10.1002/(SICI)1097-461X(1997)63:2<403::AID-QUA11>3.0.CO;2-9

By:

Lefebvre, R.;
Atabek, O.

Publication type:

Article

C

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 529, doi. 10.1002/(SICI)1097-461X(1997)63:2<529::AID-QUA22>3.0.CO;2-1

By:

Slanina, Zdeněk;
Lee, Shyi-Long;
Adamowicz, Ludwik

Publication type:

Article

The electronic structure of borabenzene: Combination of an aromatic π-sextet and a reactive σ-framework.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 441, doi. 10.1002/(SICI)1097-461X(1997)63:2<441::AID-QUA15>3.0.CO;2-B

By:

Karadakov, Peter B.;
Ellis, Michaela;
Gerratt, Joseph;
Cooper, David L.;
Raimondi, Mario

Publication type:

Article

Theoretical study of the binding of the chloride anion to water and alcohols.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 567, doi. 10.1002/(SICI)1097-461X(1997)63:2<567::AID-QUA26>3.0.CO;2-3

By:

Berthier, G.;
Savinelli, R.;
Pullman, A.

Publication type:

Article

The coupled perturbed electron propagator in the two-particle-hole and extended two-particle-hole Tamm-Dancoff approximations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 483, doi. 10.1002/(SICI)1097-461X(1997)63:2<483::AID-QUA19>3.0.CO;2-9

By:

Deleuze, Michael S.;
Pickup, Barry T.

Publication type:

Article

Radial limit of lithium revisited.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 287, doi. 10.1002/(SICI)1097-461X(1997)63:2<287::AID-QUA1>3.0.CO;2-S

By:

Koga, Toshikatsu;
Tanabe, Tomomi;
Thakkar, Ajit J.

Publication type:

Article

Applicability of multireference many-body perturbation theory to the Ne.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 333, doi. 10.1002/(SICI)1097-461X(1997)63:2<333::AID-QUA5>3.0.CO;2-X

By:

Mášik, Jozef;
Urban, Ján;
Mach, Pavel;
Hubač, Ivan

Publication type:

Article

A quantum electronic theory of chemical processes-The inverted energy profile case: CH.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 373, doi. 10.1002/(SICI)1097-461X(1997)63:2<373::AID-QUA9>3.0.CO;2-T

By:

Tapia, O.;
Moliner, V.;
Andrés, J.

Publication type:

Article

Alternant boron nitride cages: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 393, doi. 10.1002/(SICI)1097-461X(1997)63:2<393::AID-QUA10>3.0.CO;2-A

By:

Zhu, H.-Y.;
Schmalz, T. G.;
Klein, D. J.

Publication type:

Article

Theoretical study of ScCO.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 523, doi. 10.1002/(SICI)1097-461X(1997)63:2<523::AID-QUA21>3.0.CO;2-7

By:

Sodupe, Mariona;
Branchadell, Vicenç;
Oliva, Antonio;
Bertran, Juan

Publication type:

Article

Influence of silicon atoms on the π-conjugation in electroluminescent polymers.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 437, doi. 10.1002/(SICI)1097-461X(1997)63:2<437::AID-QUA14>3.0.CO;2-5

By:

Pohl, Anna;
Brédas, Jean-Luc

Publication type:

Article

Ionization potentials and electron affinities of Cu, Ag, and Au: Electron correlation and relativistic effects.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 557, doi. 10.1002/(SICI)1097-461X(1997)63:2<557::AID-QUA25>3.0.CO;2-3

By:

Neogrády, Pavel;
Kellö, Vladimir;
Urban, Miroslav;
Sadlej, Andrzej J.

Publication type:

Article

Correlation effects in the valence x-ray photoionization spectra of ethylene, butadiene, and hexatriene.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 465, doi. 10.1002/(SICI)1097-461X(1997)63:2<465::AID-QUA18>3.0.CO;2-7

By:

Deleuze, Michael S.;
Cederbaum, Lorenz S.

Publication type:

Article

Band theory vs. Exciton theory interpretations of x-ray spectra of oligomers and polymers.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 313, doi. 10.1002/(SICI)1097-461X(1997)63:2<313::AID-QUA4>3.0.CO;2-Z

By:

Ågren, Hans;
Gel'Mukhanov, Faris;
Liegener, Christoph

Publication type:

Article

Electronic structure of icosahedral fullerenes.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 367, doi. 10.1002/(SICI)1097-461X(1997)63:2<367::AID-QUA8>3.0.CO;2-U

By:

Tang, Au Chin;
Huang, Fu Qiang

Publication type:

Article

Electron-spin magnetic moments of the.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 511, doi. 10.1002/(SICI)1097-461X(1997)63:2<511::AID-QUA20>3.0.CO;2-9

By:

Lushington, Gerald H.;
Bruna, Pablo J.;
Grein, Friedrich

Publication type:

Article

Charge vs. spin density waves in the fullerene polymer.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 425, doi. 10.1002/(SICI)1097-461X(1997)63:2<425::AID-QUA13>3.0.CO;2-7

By:

Surján, Péter R.

Publication type:

Article

Vibrational motion in isotopomers of the HeH.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 415, doi. 10.1002/(SICI)1097-461X(1997)63:2<415::AID-QUA12>3.0.CO;2-7

By:

Bergson, Göran;
Calais, Jean-Louis;
Morales, Jorge;
Öhrn, Yngve

Publication type:

Article

Electron correlation effects on the angular momentum anisotropies of the dipole polarizabilities of the first-row stable atomic anions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 459, doi. 10.1002/(SICI)1097-461X(1997)63:2<459::AID-QUA17>3.0.CO;2-3

By:

Canuto, Sylvio

Publication type:

Article

Resonance in catacondensed benzenoid hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 585, doi. 10.1002/(SICI)1097-461X(1997)63:2<585::AID-QUA28>3.0.CO;2-5

By:

Randić, Milan

Publication type:

Article

Achieving reliability of calculations for flat potential surfaces in density functional theory: The case of Al.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 301, doi. 10.1002/(SICI)1097-461X(1997)63:2<301::AID-QUA3>3.0.CO;2-#

By:

Martínez, Ana;
Vela, Alberto;
Salahub, Dennis R.

Publication type:

Article

Mixing of triply degenerated molecular orbitals in C.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 361, doi. 10.1002/(SICI)1097-461X(1997)63:2<361::AID-QUA7>3.0.CO;2-U

By:

Huang, Yuanhe;
Okada, Mayumi;
Fukui, Kenichi;
Tanaka, Kazuyoshi;
Aoki, Hiroo;
Yamabe, Tokio

Publication type:

Article

Valence bond studies of the D.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 547, doi. 10.1002/(SICI)1097-461X(1997)63:2<547::AID-QUA24>3.0.CO;2-3

By:

Harcourt, Richard D.

Publication type:

Article

Correlation between intramolecular bond distances and stretching vibrations for polar molecules: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 537, doi. 10.1002/(SICI)1097-461X(1997)63:2<537::AID-QUA23>3.0.CO;2-3

By:

Hermansson, Kersti;
Probst, Michael

Publication type:

Article

Form factors directly determined from momentum space Hartree-Fock solutions: H.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 451, doi. 10.1002/(SICI)1097-461X(1997)63:2<451::AID-QUA16>3.0.CO;2-B

By:

Berthier, G.;
Defranceschi, M.;
Navaza, J.;
Tsoucaris, G.

Publication type:

Article

Investigation of Mössbauer parameters for a set of iodine compounds using gradient-corrected density functional theory.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 575, doi. 10.1002/(SICI)1097-461X(1997)63:2<575::AID-QUA27>3.0.CO;2-5

By:

Eriksson, Leif A.;
Malkina, Olga L.;
Malkin, Vladimir G.;
Salahub, Dennis R.

Publication type:

Article

Partial third-order quasiparticle theory: An application to the photoelectron spectrum of S-tetrazine.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 291, doi. 10.1002/(SICI)1097-461X(1997)63:2<291::AID-QUA2>3.0.CO;2-R

By:

Ortiz, J. V.

Publication type:

Article

Estimates of the structure and dimerization energy of polyacetylene from ab initio calculations on finite polyenes.

Published in:

International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 345, doi. 10.1002/(SICI)1097-461X(1997)63:2<345::AID-QUA6>3.0.CO;2-W

By:

Guo, H.;
Paldus, J.

Publication type:

Article