Application of SCF perturbation theory to molecular calculations

1976 ◽  
Vol 42 (1) ◽  
pp. 67-75 ◽  
Author(s):  
David P. Santry
Keyword(s):  
Perturbation Theory ◽  
Scf Perturbation Theory ◽  
Molecular Calculations

Application of intermolecular SCF-perturbation theory to the regioselectivity in the Diels-Alder reaction

1976 ◽  
Vol 43 (2) ◽  
pp. 121-135 ◽  
Author(s):  
Vinzenz Bachler ◽  
Franz Mark
Keyword(s):  
Perturbation Theory ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction ◽  
Scf Perturbation Theory

Calculation of frequency-dependent polarizabilities by means of SCF perturbation theory

1979 ◽  
Vol 61 (2) ◽  
pp. 413-416 ◽  
Author(s):  
D.P. Santry ◽  
T.E. Raidy
Keyword(s):  
Perturbation Theory ◽  
Frequency Dependent ◽  
Scf Perturbation Theory

Application of SCF-perturbation theory to hydrogen bonding in water dimers

1973 ◽  
Vol 29 (4) ◽  
pp. 305-311 ◽  
Author(s):  
Reiner Sustmann ◽  
Fritz Vahrenholt
Keyword(s):  
Hydrogen Bonding ◽  
Perturbation Theory ◽  
Scf Perturbation Theory ◽  
Water Dimers

Perturbation theory of short-range atomic interactions

1970 ◽  
Vol 317 (1531) ◽  
pp. 545-574 ◽  
Keyword(s):  
Perturbation Theory ◽  
Short Range ◽  
Similarity Transformation ◽  
Order Theory ◽  
First Order ◽  
Hartree Fock ◽  
First Order Theory ◽  
Atomic Interactions ◽  
Cusp Conditions ◽  
Molecular Calculations

A new united atom perturbation theory of the interaction of two atoms at small separations is described. The key feature is a similarity transformation of the Schrödinger equation which enables the cusp conditions to be satisfied at both nuclei and preserves the correct molecular symmetry. The first-order theory is examined in detail and compared with other united atom theories. Numerical calculations are presented for the ground states of the systems H + 2 , HeH 2+ HeH, He 2 and Li + He, based mainly on Hartree-Fock wavefunctions for the united atoms, and are compared with accurate molecular calculations. The agreement is remarkably good for separations up to 1 bohr.

Application of SCF perturbation theory to the study of tetrahedrally bonded valence crystals

1978 ◽  
Vol 50 (1) ◽  
pp. 39-48 ◽  
Author(s):  
Masao Hashimoto ◽  
David P. Santry
Keyword(s):  
Perturbation Theory ◽  
Scf Perturbation Theory ◽  
Tetrahedrally Bonded

Calculation of molecular geometries by SCF perturbation theory

1973 ◽  
Vol 22 (2) ◽  
pp. 447-449
Author(s):  
S O'Shea
Keyword(s):  
Perturbation Theory ◽  
Scf Perturbation Theory

ChemInform Abstract: SCF PERTURBATION THEORY FOR UNIMOLECULAR REACTIONS

1979 ◽  
Vol 10 (17) ◽  
Author(s):  
V. BACHLER ◽  
G. OLBRICH ◽  
O. E. POLANSKY ◽  
Y.-K PAN
Keyword(s):  
Perturbation Theory ◽  
Unimolecular Reactions ◽  
Scf Perturbation Theory
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