THE QUESTION OF THE COMPLETENESS OF THE NATURAL ORBITALS WITH NONZERO OCCUPATION NUMBERS FOR ATOMS AND MOLECULES

被引：22

作者：

MORRISON, RC ^{[1
]}

ZHOU, ZX ^{[1
]}

PARR, RG ^{[1
]}

机构：

[1] UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599

来源：

THEORETICA CHIMICA ACTA | 1993年 / 86卷 / 1-2期

关键词：

REDUCED DENSITY MATRICES; NATURAL ORBITALS; EXTENDED KOOPMAN THEOREM;

D O I：

10.1007/BF01113512

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The completeness of the natural orbitals with nonzero occupation numbers is examined for several model Hamiltonians and for the helium atom. It is demonstrated that whether the occupied natural orbitals form complete sets depends on the nature of the electron-electron interaction in the model Hamiltonian. Discrepancies in the extant proofs of the exactness and inexactness of the extended Koopmans' theorem are resolved.

引用

页码：3 / 11

页数：9

共 17 条

[1]

[Anonymous], 1996, TABLES INTEGRALS SER

[2] EXACTLY SOLUBLE 2-ELECTRON ATOMIC MODEL [J].