SYMMETRY-ADAPTED CLUSTER CONFIGURATION-INTERACTION METHOD APPLIED TO HIGH-SPIN MULTIPLICITY

被引：36

作者：

NAKATSUJI, H ^{[1
]}

EHARA, M ^{[1
]}

机构：

[1] INST FUNDAMENTAL CHEM,SAKYOU KU,KYOTO 606,JAPAN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 09期

关键词：

D O I：

10.1063/1.464709

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 SAC-CI (symmetry-adapted cluster-configuration interaction) method is extended to high-spin multiplicity and applied to the quartet, quintet, sixtet, and septet states of N2, N2+, OH, and m-phenylenebis(methylene) (m-PBM) molecules. The results show good agreement with those of the full-CI reference calculations, though the dimensions of the calculations are much smaller than those of the full-CI method. The smallness of the calculational efforts and the excellent agreement with the full-CI results assure that the SAC-CI method is useful and accurate not only for singlet, doublet, and triplet states but also for high-spin multiplet states.

引用

页码：7179 / 7184

页数：6

共 43 条

[41] PREPARATION AND ELECTRON-SPIN-RESONANCE DETECTION OF A GROUND-STATE NONET HYDROCARBON AS A MODEL FOR ONE-DIMENSIONAL ORGANIC FERROMAGNETS [J].