Works matching IS 00207608 AND DT 1977 AND VI 12 AND IP 3

Results: 17

Ab initio valence bond calculations. VII. HF, HF+, and H2F+.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 515, doi. 10.1002/qua.560120310

By:

Tantardini, G. F.;
Simonetta, M.

Publication type:

Article

Convergence properties of generalized inner projections to dynamic polarizabilities.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 443, doi. 10.1002/qua.560120303

By:

Ahlberg, Ragnar

Publication type:

Article

Perturbation treatment of the Hartree-Fock equations of 1 s2 p3 s 4 Pθ state of the lithium isoelectronic sequence.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 561, doi. 10.1002/qua.560120314

By:

Samanta, S. R.;
Ali, M. A.

Publication type:

Article

Vanadium monoxide energy-spectrum calculation using the augmented-plane-wave and Green's function methods.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 485, doi. 10.1002/qua.560120307

By:

Wolf, G. V.;
Farberov, D. S.;
Shirokovskii, V. P.

Publication type:

Article

Localized states in a simple cubic crystal via the next-nearest neighbor approximation.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 433, doi. 10.1002/qua.560120302

By:

Stȩślicka, Maria;
Stankiewicz, B.

Publication type:

Article

Perturbation corrections to Koopmans' theorem. IV. Energy-shifted perturbation theory.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 549, doi. 10.1002/qua.560120313

By:

Chong, Delano P.;
Takahata, Yuuzi

Publication type:

Article

MS- Xα calculations of the electron affinities and ionization potentials of some heavy metals and their hydrides and fluorides.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 471, doi. 10.1002/qua.560120306

By:

Preston, Harry J. T.;
Kaufman, Joyce J.

Publication type:

Article

Announcements.

Published in:: International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 591, doi. 10.1002/qua.560120317
Publication type:: Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. fmi, doi. 10.1002/qua.560120301
Publication type:: Article

Simple extended STO basis sets. Helium.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 545, doi. 10.1002/qua.560120312

By:

Pellégatti, Alain

Publication type:

Article

The concept of fractional parentage for arbitrary molecular point groups.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 457, doi. 10.1002/qua.560120305

By:

König, E.;
Kremer, S.

Publication type:

Article

Relationship between orthogonalization and orbital localization procedures.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 579, doi. 10.1002/qua.560120316

By:

Lévy, B.;
Berthier, G.

Publication type:

Article

Molecular orbital calculations of metal ion interaction with nucleic acid bases. I. Binding of Cu(II) with adenine, guanine, uracil, and cytosine.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 505, doi. 10.1002/qua.560120309

By:

Kothekar, V.;
Dutta, S.

Publication type:

Article

Test of an integral approximation scheme based on semiorthogonalized orbitals in LCAO SCF MO CI calculations of naphthalene.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 449, doi. 10.1002/qua.560120304

By:

Kashiwagi, Hiroshi;
Takada, Toshikazu

Publication type:

Article

Removal of singularities in the numerical integrals for an STO basis set.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 569, doi. 10.1002/qua.560120315

By:

Careless, P. N.;
Hyatt, D.;
Stanton, L.

Publication type:

Article

Collision theory treatment of monomolecular and bimolecular gas reactions.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 495, doi. 10.1002/qua.560120308

By:

Christov, S. G.

Publication type:

Article

A semi-empirical MO theory for ionization potentials and electron affinities. II. Vertical and adiabatic values, benzenoid and nonbenzenoid aromatic hydrocarbons, and conjugated molecules with heteroatoms.

Published in:

International Journal of Quantum Chemistry, 1977, v. 12, n. 3, p. 527, doi. 10.1002/qua.560120311

By:

Selsby, R. G.;
Grimison, Alec

Publication type:

Article

Works matching IS 00207608 AND DT 1977 AND VI 12 AND IP 3

Ab initio valence bond calculations. VII. HF, HF<sup>+</sup>, and H<sub>2</sub>F<sup>+</sup>.

Convergence properties of generalized inner projections to dynamic polarizabilities.

Perturbation treatment of the Hartree-Fock equations of 1 s2 p3 s <sup>4</sup> P<sup>θ</sup> state of the lithium isoelectronic sequence.

Vanadium monoxide energy-spectrum calculation using the augmented-plane-wave and Green's function methods.

Localized states in a simple cubic crystal via the next-nearest neighbor approximation.

Perturbation corrections to Koopmans' theorem. IV. Energy-shifted perturbation theory.

MS- Xα calculations of the electron affinities and ionization potentials of some heavy metals and their hydrides and fluorides.

Announcements.

Masthead.

Simple extended STO basis sets. Helium.

The concept of fractional parentage for arbitrary molecular point groups.

Relationship between orthogonalization and orbital localization procedures.

Molecular orbital calculations of metal ion interaction with nucleic acid bases. I. Binding of Cu(II) with adenine, guanine, uracil, and cytosine.

Test of an integral approximation scheme based on semiorthogonalized orbitals in LCAO SCF MO CI calculations of naphthalene.

Removal of singularities in the numerical integrals for an STO basis set.

Collision theory treatment of monomolecular and bimolecular gas reactions.

A semi-empirical MO theory for ionization potentials and electron affinities. II. Vertical and adiabatic values, benzenoid and nonbenzenoid aromatic hydrocarbons, and conjugated molecules with heteroatoms.