Works matching IS 00207608 AND DT 2000 AND VI 77 AND IP 4

Results: 12

Theoretical study on the molecular structures of toluene, para-fluorotoluene, para-chlorotoluene, and 4-methylpyridine and their sixfold internal rotational barriers.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 772, doi. 10.1002/(SICI)1097-461X(2000)77:4<772::AID-QUA8>3.0.CO;2-6

By:

Chen, P. C.;
Chang, F. M.

Publication type:

Article

Ab initio calculations for absorption and emission energies of alkali halide crystals doped with thallium.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 785, doi. 10.1002/(SICI)1097-461X(2000)77:4<785::AID-QUA10>3.0.CO;2-H

By:

Rivas‐Silva, J. F.;
Rodríguez‐Merino, L.;
Berrondo, M.;
Flores‐Riveros, A.

Publication type:

Article

Multicenter bonding in open-shell systems. A nonlinear population analysis approach.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 710, doi. 10.1002/(SICI)1097-461X(2000)77:4<710::AID-QUA3>3.0.CO;2-X

By:

Ponec, Robert;
Torre, Alicia;
Lain, Luis;
Bochicchio, Roberto C.

Publication type:

Article

Theoretical study on peroxyl radical additions to methyl-substituted ethenes.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 761, doi. 10.1002/(SICI)1097-461X(2000)77:4<761::AID-QUA7>3.0.CO;2-D

By:

El‐Taher, S.;
Mohamed, Adel A.

Publication type:

Article

Algebraic approach to the asymmetric rigid rotor.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 704, doi. 10.1002/(SICI)1097-461X(2000)77:4<704::AID-QUA2>3.0.CO;2-P

By:

Matamala‐Vásquez, Adelio;
Planelles, Josep

Publication type:

Article

Implementation of an NDDO/CI/SOS approach for second-order hyperpolarizabilities.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 727, doi. 10.1002/(SICI)1097-461X(2000)77:4<727::AID-QUA6>3.0.CO;2-2

By:

Göller, Andreas;
Grummt, Ulrich‐Walter

Publication type:

Article

Book review.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 797, doi. 10.1002/(SICI)1097-461X(2000)77:4<797::AID-QUA12>3.0.CO;2-6

By:

Deumens, Erik

Publication type:

Article

Reciprocal adjustment of approximate coupled cluster and configuration interaction approaches.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 693, doi. 10.1002/(SICI)1097-461X(2000)77:4<693::AID-QUA1>3.0.CO;2-P

By:

Planelles, Josep;
Peris, Guillermo;
Paldus, Josef

Publication type:

Article

Commutator perturbation method in the study of vibrational-rotational spectra of diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 721, doi. 10.1002/(SICI)1097-461X(2000)77:4<721::AID-QUA5>3.0.CO;2-N

By:

Matamala‐Vásquez, Adelio;
Karwowski, Jacek

Publication type:

Article

Lower bound problems and bounds to atomic ionization energies.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 779, doi. 10.1002/(SICI)1097-461X(2000)77:4<779::AID-QUA9>3.0.CO;2-J

By:

Marmorino, M. G.;
Schug, J. C.;
Beattie, C. A.

Publication type:

Article

Extension of solution-reaction-surface description to examination of nonequilibrium solvation effect for microsolvated reaction.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 791, doi. 10.1002/(SICI)1097-461X(2000)77:4<791::AID-QUA11>3.0.CO;2-F

By:

Okuno, Yoshishige

Publication type:

Article

Force-balance and differential equation for the ground-state electron density in atoms and molecules.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 4, p. 716, doi. 10.1002/(SICI)1097-461X(2000)77:4<716::AID-QUA4>3.0.CO;2-C

By:

Amovilli, C.;
March, N. H.;
Gál, T.;
Nagy, Á.

Publication type:

Article