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Correlated wave-function theory for many-center many-electron problems

✍ Scribed by Dmitry A. Shershakov; Vladimir V. Nechaev

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
174 KB
Volume
69
Category
Article
ISSN
0020-7608

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✦ Synopsis

The correlated electronic wave-function theory developed by S. Obara w Ε½ .x and K. Hirao Bull. Chem. Soc. Jpn. 66, 3300 1993 , as applied to two-electron molecular systems, is generalized to many-center many-electron problems. The exact formulas for effective Hamiltonian operators are given. The rules for the calculation of matrix elements with three-electron operators over Slater determinants are formulated. From the energyminimum principle, the system of master equations is derived for variational coefficients of a trial wave function for the molecules with closed electronic shells.

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