Works matching IS 00207608 AND DT 1999 AND VI 74 AND IP 2

Results: 21

SGA derivation of matrix elements between spin-adapted perturbative wave functions.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 123, doi. 10.1002/(SICI)1097-461X(1999)74:2<123::AID-QUA9>3.0.CO;2-X

By:

Meller, Jarosław;
Duch, Włodzisław

Publication type:

Article

On the application of hierarchical orthogonality restrictions to spin-coupled wave functions.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 135, doi. 10.1002/(SICI)1097-461X(1999)74:2<135::AID-QUA10>3.0.CO;2-I

By:

Wilson, S.

Publication type:

Article

Spin-coupled study of hydrogen-bonded systems: The Nucleic Acid Pairs.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 259, doi. 10.1002/(SICI)1097-461X(1999)74:2<259::AID-QUA21>3.0.CO;2-3

By:

Raimondi, M.;
Famulari, A.;
Gianinetti, E.

Publication type:

Article

Size dependence of the X1 Ag→11 Bu excitation energy in linear polyenes.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 177, doi. 10.1002/(SICI)1097-461X(1999)74:2<177::AID-QUA14>3.0.CO;2-T

By:

Li, Xiangzhu;
Paldus, Josef

Publication type:

Article

A spin-coupled investigation of the electrophilic addition of hydrochloric acid to ethylene.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 231, doi. 10.1002/(SICI)1097-461X(1999)74:2<231::AID-QUA18>3.0.CO;2-Y

By:

Thorsteinsson, T.;
Famulari, A.;
Raimondi, M.

Publication type:

Article

Spin-coupled wave functions for atoms and molecules.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 83, doi. 10.1002/(SICI)1097-461X(1999)74:2<83::AID-QUA4>3.0.CO;2-T

By:

Gerratt, J.;
Lipscomb, W. N.

Publication type:

Article

The Born-Oppenheimer correction terms for a triatomic system in the Sutcliffe-Tennyson formulation.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 109, doi. 10.1002/(SICI)1097-461X(1999)74:2<109::AID-QUA8>3.0.CO;2-K

By:

Sutcliffe, Brian T.

Publication type:

Article

Aromaticity of bent benzene rings: A VBSCF study.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 213, doi. 10.1002/(SICI)1097-461X(1999)74:2<213::AID-QUA16>3.0.CO;2-7

By:

Dijkstra, Fokke;
Van Lenthe, Joop H.

Publication type:

Article

J. Gerratt, 1938-1997.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 71, doi. 10.1002/(SICI)1097-461X(1999)74:2<71::AID-QUA2>3.0.CO;2-5

By:

Wilson, S.;
Raimondi, M.;
Cooper, D. L.

Publication type:

Article

Rotational barriers of amides and polyisocyanates: A spin-coupled study.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 249, doi. 10.1002/(SICI)1097-461X(1999)74:2<249::AID-QUA20>3.0.CO;2-9

By:

Raos, Guido;
Bielli, Pietro;
Tornaghi, Elena

Publication type:

Article

Scientific publications of J. Gerratt.

Published in:: International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 77, doi. 10.1002/(SICI)1097-461X(1999)74:2<77::AID-QUA3>3.0.CO;2-L
Publication type:: Article

A Σ+↮Σ− selection rule for the collisions of some atomic ions with diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 103, doi. 10.1002/(SICI)1097-461X(1999)74:2<103::AID-QUA7>3.0.CO;2-4

By:

Parry, David E.

Publication type:

Article

Bound states in screened and bare Coulomb potentials: A nonorthogonal CI-based route to effective Hamiltonians for two-electron systems.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 153, doi. 10.1002/(SICI)1097-461X(1999)74:2<153::AID-QUA12>3.0.CO;2-8

By:

Chaudhury, Pinaki;
Bhattacharyya, S. P.

Publication type:

Article

Many-electron theory: Density functional approach generalized to treat spin eigenfunctions and relation to spinless low-order density matrices.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 163, doi. 10.1002/(SICI)1097-461X(1999)74:2<163::AID-QUA13>3.0.CO;2-2

By:

March, N. H.

Publication type:

Article

Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 223, doi. 10.1002/(SICI)1097-461X(1999)74:2<223::AID-QUA17>3.0.CO;2-1

By:

Ogliaro, François;
Cooper, David L.;
Karadakov, Peter B.

Publication type:

Article

State-selective core-optimized spin-coupled theory.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 97, doi. 10.1002/(SICI)1097-461X(1999)74:2<97::AID-QUA6>3.0.CO;2-A

By:

McNicholas, S. J.;
Manby, F. R.

Publication type:

Article

A new procedure to optimize core orbitals in the spin-coupled wave function.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 145, doi. 10.1002/(SICI)1097-461X(1999)74:2<145::AID-QUA11>3.0.CO;2-C

By:

Sironi, M.

Publication type:

Article

Spatial structures and electronic excited states of small protonated helium clusters.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 193, doi. 10.1002/(SICI)1097-461X(1999)74:2<193::AID-QUA15>3.0.CO;2-O

By:

Baccarelli, I.;
Gianturco, F. A.;
Schneider, F.

Publication type:

Article

Nature of binding in small metal clusters.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 241, doi. 10.1002/(SICI)1097-461X(1999)74:2<241::AID-QUA19>3.0.CO;2-S

By:

Kaplan, I. G.

Publication type:

Article

J. Gerratt.

Published in:: International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 69, doi. 10.1002/(SICI)1097-461X(1999)74:2<69::AID-QUA1>3.0.CO;2-M
Publication type:: Article

An ab initio form of classical valence-bond theory.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 2, p. 87, doi. 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3.0.CO;2-E

By:

McWeeny, Roy

Publication type:

Article

Works matching IS 00207608 AND DT 1999 AND VI 74 AND IP 2

SGA derivation of matrix elements between spin-adapted perturbative wave functions.

On the application of hierarchical orthogonality restrictions to spin-coupled wave functions.

Spin-coupled study of hydrogen-bonded systems: The Nucleic Acid Pairs.

Size dependence of the X<sup>1</sup> A<sub>g</sub>→1<sup>1</sup> B<sub>u</sub> excitation energy in linear polyenes.

A spin-coupled investigation of the electrophilic addition of hydrochloric acid to ethylene.

Spin-coupled wave functions for atoms and molecules.

The Born-Oppenheimer correction terms for a triatomic system in the Sutcliffe-Tennyson formulation.

Aromaticity of bent benzene rings: A VBSCF study.

J. Gerratt, 1938-1997.

Rotational barriers of amides and polyisocyanates: A spin-coupled study.

Scientific publications of J. Gerratt.

A Σ<sup>+</sup>↮Σ<sup>−</sup> selection rule for the collisions of some atomic ions with diatomic molecules.

Bound states in screened and bare Coulomb potentials: A nonorthogonal CI-based route to effective Hamiltonians for two-electron systems.

Many-electron theory: Density functional approach generalized to treat spin eigenfunctions and relation to spinless low-order density matrices.

Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems.

State-selective core-optimized spin-coupled theory.

A new procedure to optimize core orbitals in the spin-coupled wave function.

Spatial structures and electronic excited states of small protonated helium clusters.

Nature of binding in small metal clusters.

J. Gerratt.

An ab initio form of classical valence-bond theory.