Works matching IS 00207608 AND DT 1986 AND VI 29 AND IP 6

Results: 20

Molecular valence calculations based on stepwise approximations for orthogonality and core-valence interactions.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1789, doi. 10.1002/qua.560290611

By:

Pakkanen, Tapani A.;
Lindblad, Marina;
Laitinen, Risto S.

Publication type:

Article

The omega function for the lithium atom.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1705, doi. 10.1002/qua.560290604

By:

Smeyers, Yves G.;
Delgado-Barrio, G.;
Doreste-Suárez, L.;
Martin-González, J. M.

Publication type:

Article

Book review Molecular Structure and Conformation. Progress in Theoretical Organic Chemistry, Vol. 3, I. G. Csizmadia (Ed.). Elsevier Scientific Publishing Company, Amsterdam, 1982, 344 pp.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1839, doi. 10.1002/qua.560290615

By:

Calais, Jean-Louis

Publication type:

Article

On the role of symmetry in the ab initio hartree-fock linear-combination-of-atomic-orbitals treatment of periodic systems.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1755, doi. 10.1002/qua.560290608

By:

Dovesi, Roberto

Publication type:

Article

Calculation of S N 1 + N 2 ⊃ S N1 ⊗ s n 2 and U( n1 + n2) ⊃ u ( n1) ⊗ u ( n2) subduction coefficients by using spin graph.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1779, doi. 10.1002/qua.560290610

By:

Zhenyi, Wen

Publication type:

Article

Announcement.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1847, doi. 10.1002/qua.560290619

By:

Lang, E. A.

Publication type:

Article

A finite expansion method for the calculation and interpretation of molecular electrostatic potentials.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1697, doi. 10.1002/qua.560290603

By:

Rabinowitz, James R.;
Namboodiri, Krishnan;
Weinstein, Harel

Publication type:

Article

A mixed basis set of slater and gaussian functions for molecular calculations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1825, doi. 10.1002/qua.560290614

By:

Colle, Renato;
Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

Structural features of some small carbonyls in the 1,3 nπ states: An mcscf study.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1745, doi. 10.1002/qua.560290607

By:

Das, Kalyan Kumar;
Mukherjee, D.;
Bhattacharyya, S. P.

Publication type:

Article

A quantum mechanical investigation into the fine specificity of the antibodies to soman, BE2, and CC1.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1845, doi. 10.1002/qua.560290618

By:

Seiders, Barbara A.;
Brimfield, Alan A.;
Hunter, Kenneth;
Zerner, Michael C.;
Purvis, George D.;
Daniel Edwards, W.

Publication type:

Article

Announcement.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1849, doi. 10.1002/qua.560290620

By:

Jortner, Professor Joshua

Publication type:

Article

Double symmetrization and the linearly independent spin eigenfunctions.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1687, doi. 10.1002/qua.560290602

By:

Lim, T. K.

Publication type:

Article

On optimization procedures based upon the atomic thomas-fermi energy.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1713, doi. 10.1002/qua.560290605

By:

Ten Hoor, Marten J.

Publication type:

Article

Theory and mechanism of electron transfer at low temperatures.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1815, doi. 10.1002/qua.560290613

By:

Zasukha, V. A.;
Volkov, S. V.

Publication type:

Article

Book Review Molecular Quantum Electrodynamics: An Introduction to Radiation-Molecular Interactions. By D. P. Craig and T. Thirunamachandran. Academic Press, London, 1984.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1843, doi. 10.1002/qua.560290617

By:

Tapia, Orlando

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. fmi, doi. 10.1002/qua.560290601
Publication type:: Article

Model universal coulomb hole function for many-electron systems.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1799, doi. 10.1002/qua.560290612

By:

Gritsenko, O. V.;
Bagaturjants, A. A.;
Kazansky, V. B.

Publication type:

Article

Construction of orbital angular momentum eigenfunctions for many-particle systems by harmonic projection.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1735, doi. 10.1002/qua.560290606

By:

Avery, John;
Larsen, Peter Sommer

Publication type:

Article

Book Review Pseudopotential Theory of Atoms and Molecules. By Levente Szasz. Wiley, New York, 1985.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1841, doi. 10.1002/qua.560290616

By:

Brandas, Erkki

Publication type:

Article

On weighted löwdin orthogonalization.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1775, doi. 10.1002/qua.560290609

By:

Bhatia, Rajendra;
Mukherjea, Kalyan K.

Publication type:

Article

Works matching IS 00207608 AND DT 1986 AND VI 29 AND IP 6

Molecular valence calculations based on stepwise approximations for orthogonality and core-valence interactions.

The omega function for the lithium atom.

Book review Molecular Structure and Conformation. Progress in Theoretical Organic Chemistry, Vol. 3, I. G. Csizmadia (Ed.). Elsevier Scientific Publishing Company, Amsterdam, 1982, 344 pp.

On the role of symmetry in the ab initio hartree-fock linear-combination-of-atomic-orbitals treatment of periodic systems.

Calculation of S<sub> N 1 + N 2</sub> ⊃ S<sub> N1</sub> ⊗ s<sub> n 2</sub> and U( n<sub>1</sub> + n<sub>2</sub>) ⊃ u ( n<sub>1</sub>) ⊗ u ( n<sub>2</sub>) subduction coefficients by using spin graph.

Announcement.

A finite expansion method for the calculation and interpretation of molecular electrostatic potentials.

A mixed basis set of slater and gaussian functions for molecular calculations.

Structural features of some small carbonyls in the <sup>1,3</sup> nπ states: An mcscf study.

A quantum mechanical investigation into the fine specificity of the antibodies to soman, BE2, and CC1.

Announcement.

Double symmetrization and the linearly independent spin eigenfunctions.

On optimization procedures based upon the atomic thomas-fermi energy.

Theory and mechanism of electron transfer at low temperatures.

Book Review Molecular Quantum Electrodynamics: An Introduction to Radiation-Molecular Interactions. By D. P. Craig and T. Thirunamachandran. Academic Press, London, 1984.

Masthead.

Model universal coulomb hole function for many-electron systems.

Construction of orbital angular momentum eigenfunctions for many-particle systems by harmonic projection.

Book Review Pseudopotential Theory of Atoms and Molecules. By Levente Szasz. Wiley, New York, 1985.

On weighted löwdin orthogonalization.