Spin-adaptation of open-shell electron propagator theory

被引：3

作者：

Saitow, Masaaki ^{[1
]}

Ida, Tomonori ^{[1
]}

Mizuno, Motohiro ^{[1
]}

机构：

[1] Kanazawa Univ, Dept Chem, Kanazawa, Ishikawa 9201192, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 486卷 / 4-6期

关键词：

CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; PHOTOELECTRON-SPECTRA; IONIZATION ENERGIES; GREENS-FUNCTION; ATOMS; SYSTEMS; EQUATIONS; RADICALS;

D O I：

10.1016/j.cplett.2009.12.095

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：

We derived the spin-adapted electron propagator theory complete through second-order which can be applied either closed or open-shell systems, excluding undesirable spin-contamination. This newly developed methods designated UGA-EP2, Sigma(2+) and DR2 (diagonal renormalized second-order approach) are single-determinantal and based on Unitary Group Approach (UGA)-Hamiltonian, which is expressed in terms of spatial orbital indices and exploiting spin-symmetry of many electron systems as unitary group. UGA-EP2 shows perfect agreement to its conventional counterpart analytically and numerically when applying to closed-shell species. The higher-order approaches Sigma(2+) and DR2 can predict the experimental IPs accurately for several radicals, especially deeper states of ClO(2) which is considered to be affected strongly by spin-contamination. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：171 / 177

页数：7

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