Works matching IS 00207608 AND DT 1980 AND VI 18 AND IP 1

Results: 48

Ab initio LCAO MO SCF calculation of potential surface of the NO2 molecule.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 151, doi. 10.1002/qua.560180121

By:

Morita, Keiko;
Sato, Hiroshi;
Ishiguro, Eiichi

Publication type:

Article

Perturbation calculation of transition moments in the ArH+ system.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 49, doi. 10.1002/qua.560180110

By:

Chambaud, G.;
Levy, B.;
Millié, Ph.

Publication type:

Article

Calculations of XPS spectra for oxyanions and related compounds by the discrete variational- Xα method.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 227, doi. 10.1002/qua.560180132

By:

Sasaki, Teikichi;
Adachi, Hirohiko

Publication type:

Article

New derivation and a k-particle generalization of SCF-type theories.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 3, doi. 10.1002/qua.560180103

By:

Kutzelnigg, Werner

Publication type:

Article

Comparison between intervalence charge transfer and molecular tautomerism.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 307, doi. 10.1002/qua.560180143

By:

Chu, San-Yan;
Lee, Shyi-Long

Publication type:

Article

Comparison between the symmetry-correlation examination and the perturbation method.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 79, doi. 10.1002/qua.560180114

By:

Lee, Tieh-Sheng;
Chu, San-Yan

Publication type:

Article

Novel sign-alternation rule for the triplet state in aromatic systems.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 185, doi. 10.1002/qua.560180125

By:

Gondo, Yasuhiko;
Kanda, Yoshiya

Publication type:

Article

Temperature effect on the vapor-phase exciplexes of cyano-substituted anthracenes.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 257, doi. 10.1002/qua.560180136

By:

Hirayama, Satoshi

Publication type:

Article

New self-consistent theory of atoms: Toward a unified theory of atoms and atomic aggregates.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 31, doi. 10.1002/qua.560180107

By:

Ogawa, Tohru

Publication type:

Article

Calculation of the determinant of the adjacency matrix and the stability of conjugated molecules.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 331, doi. 10.1002/qua.560180147

By:

Yuan-Sun, Kiang

Publication type:

Article

'Ring currents' static hypersusceptibilities.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 117, doi. 10.1002/qua.560180118

By:

Gayoso, J.;
Maouche, B.;
Ouamerali, O.;
Baba-Ahmed, A.

Publication type:

Article

Parametrization of the equations-of-motion method for conjugated hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 205, doi. 10.1002/qua.560180129

By:

Shibuya, Tai-Ichi;
Funada, Tadashi

Publication type:

Article

Potential-energy surfaces of low-lying states of HNO.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 143, doi. 10.1002/qua.560180120

By:

Nomura, Okio

Publication type:

Article

Evaluation of multicenter integrals over Slater-type atomic orbitals by expansion in terms of complete sets.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 219, doi. 10.1002/qua.560180131

By:

Steinborn, E. Otto;
Filter, Eckhard

Publication type:

Article

Excimer and monomer emission of pyrene crystals associated with the phase transition.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 301, doi. 10.1002/qua.560180142

By:

Uchida, Kenji;
Takahashi, Yoshihiro

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 1, doi. 10.1002/qua.560180102

By:

Löwdin, Per-Olov

Publication type:

Article

Vertical ionization potential in hydrogen molecule with many-body Green's function method.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 73, doi. 10.1002/qua.560180113

By:

Uehara, Hiroshi;
Itagaki, Takuma

Publication type:

Article

Molecular calculations with the nonempirical ab initio MODPOT, VRDDO, and MODPOT/ VRDDO procedures. XI. Theoretical study of the [C6H5OH ⃛OC6H5]− molecular complex: Ab initio MODPOT/ VRDDO calculations and electrostatic molecular potential contour maps

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 173, doi. 10.1002/qua.560180124

By:

Sokalski, W. A.;
Hariharan, P. C.;
Popkie, Herbert E.;
Kaufman, Joyce J.;
Petrongolo, Carlo

Publication type:

Article

Photoionization cross section calculated by dynamical theory.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 251, doi. 10.1002/qua.560180135

By:

Fujikawa, Takashi;
Kuroda, Haruo

Publication type:

Article

Model potential Xα method for the electronic structure calculations.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 25, doi. 10.1002/qua.560180106

By:

Katsuki, Shinichi;
Taketa, Hiroshi

Publication type:

Article

Normal-mode vibrational frequencies and thermodynamic properties of uracil and 4-hydroxyuracil.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 323, doi. 10.1002/qua.560180146

By:

Shibata, Masayuki;
Zielinski, Theresa Julia;
Rein, Robert

Publication type:

Article

Ab initio studies of 1,3-sigmatropic rearrangements: Effect of basis set and electron correlation.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 107, doi. 10.1002/qua.560180117

By:

Rodwell, William R.;
Bouma, Willem J.;
Radom, Leo

Publication type:

Article

CNDO- MO calculation of N nF m molecules.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 199, doi. 10.1002/qua.560180128

By:

Chen, Cheng

Publication type:

Article

Electron distribution in water by high-energy electron scattering.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 281, doi. 10.1002/qua.560180139

By:

Shibata, S.;
Hirota, F.;
Kakuta, N.;
Muramatsu, T.

Publication type:

Article

Theory of the Bose particle representation for geminals.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 211, doi. 10.1002/qua.560180130

By:

Okido, Sadao;
Tanimoto, Osamu

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. fmi, doi. 10.1002/qua.560180101
Publication type:: Article

Field correlation effects on the resonant light scattering.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 293, doi. 10.1002/qua.560180141

By:

Kôno, H.;
Fujimura, Y.;
Nakajima, T.

Publication type:

Article

Formulation of the LCAS MS SCF method within the Gaussian basis set.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 65, doi. 10.1002/qua.560180112

By:

Roszak, Szczepan;
Chojnacki, Henryk

Publication type:

Article

Basis set superposition effect on difference electrostatic molecular potential contour maps.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 165, doi. 10.1002/qua.560180123

By:

Sokalski, W. A.;
Hariharan, P. C.;
Kaufman, Joyce J.;
Petrongolo, Carlo

Publication type:

Article

Theoretical study of photochemical reactions: Electron assignment and the state correlation diagram.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 243, doi. 10.1002/qua.560180134

By:

Yamabe, Shinichi;
Minato, Tsutomu;
Osamura, Yoshihiro

Publication type:

Article

Open-shell restricted Hartree-Fock density matrix direct calculations.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 19, doi. 10.1002/qua.560180105

By:

Mestechkin, M. M.

Publication type:

Article

Ab initio unrestricted Hartree-Fock ( UHF) and UHF-natural orbital CI studies of ozone.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 101, doi. 10.1002/qua.560180116

By:

Yamaguchi, Kizashi

Publication type:

Article

Moment expansion method to calculate vibrational frequencies of molecules and solids.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 317, doi. 10.1002/qua.560180145

By:

Devreese, J. T.;
Van Camp, P. E.;
Van Doren, V. E.

Publication type:

Article

CNDO calculation of the diamagnetic susceptibilities of cyclic conjugated molecules.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 193, doi. 10.1002/qua.560180127

By:

Boucekkine, A.

Publication type:

Article

Binding energies at different momenta for the valence orbitals of HCl by the binary ( e, 2 e) method.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 275, doi. 10.1002/qua.560180138

By:

Suzuki, I. H.;
Brion, C. E.;
Weigold, E.;
Williams, G. R. J.

Publication type:

Article

Perturbation and SCF calculations for excited states.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 43, doi. 10.1002/qua.560180109

By:

Chang, Tse-Chiang

Publication type:

Article

Laser-induced fluorescence of Cs2 and role of kinetic energy in the Franck-Condon principle.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 287, doi. 10.1002/qua.560180140

By:

Katô, Hajime

Publication type:

Article

Conservation of intrinsic dual and single symmetries of molecular orbitals.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 57, doi. 10.1002/qua.560180111

By:

Au-Chin, Tang;
Chia-Chung, Sun

Publication type:

Article

Potential-energy surfaces in the lower excited states of benzene⇌Dewar-benzene isomerization process.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 157, doi. 10.1002/qua.560180122

By:

Tsuda, Minoru;
Oikawa, Setsuko;
Kimura, Katsuhiko

Publication type:

Article

ESCA peak intensities for small molecules in the sudden approximation.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 237, doi. 10.1002/qua.560180133

By:

Palma, A.;
González, E.;
Goscinski, O.

Publication type:

Article

Toward a microscopic description of molecular electronic systems.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 11, doi. 10.1002/qua.560180104

By:

Pucci, Renato;
Baldo, Marcello;
Grassi, Antonio;
Tomasello, Pasquale

Publication type:

Article

Vibrational spectra of molecules in the Hartree-Fock dielectric screening approach.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 311, doi. 10.1002/qua.560180144

By:

Van Camp, P. E.;
Van Doren, V. E.;
Devreese, J. T.

Publication type:

Article

Ab initio molecular orbital study of the hydrogen-bonded pyrrole ⃛acetonitrile complex.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 89, doi. 10.1002/qua.560180115

By:

Lumbroso, Henri;
Pappalardo, Giuseppe Concetto

Publication type:

Article

Explanation of the artifact structure predictions within the semiempirical ZDO SCF supermolecular approach.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 189, doi. 10.1002/qua.560180126

By:

Sokalski, W. A.;
Hariharan, P. C.;
Popkie, Herbert E.;
Kaufman, Joyce J.

Publication type:

Article

Collision theory of bimolecular and unimolecular reactions and its experimental test.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 263, doi. 10.1002/qua.560180137

By:

Christov, S. G.

Publication type:

Article

Modified virtual orbitals of Hartree-Fock method in calculation of second-order perturbation energy.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 37, doi. 10.1002/qua.560180108

By:

Hiroike, Eiko

Publication type:

Article

Spin-orbit coupling for the motion of a particle in a ring-shaped potential.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 125, doi. 10.1002/qua.560180119

By:

Hartmann, Hermann;
Schuch, Dieter

Publication type:

Article

Method for computing the characteristic polynomial.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 339, doi. 10.1002/qua.560180148

By:

Mladenov, Ivailo M.;
Kotarov, Marin D.;
Vassileva-Popova, Julia G.

Publication type:

Article