THEORETICAL-STUDY OF THE LOW-LYING TRIPLET AND SINGLET-STATES OF DIRADICALS .2. CYCLOPENTADIENYLTRIMETHYLENEMETHANE

被引：22

作者：

NACHTIGALL, P ^{[1
]}

DOWD, P ^{[1
]}

JORDAN, KD ^{[1
]}

机构：

[1] UNIV PITTSBURGH,DEPT CHEM,PITTSBURGH,PA 15260

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 12期

关键词：

D O I：

10.1021/ja00038a043

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Cyclopentadienyltrimethylenemethane has low-lying singlet and triplet states of A1 and B2 symmetry. The geometries of these states have been optimized by means of the ROHF, UHF, and MCSCF methods. The two lowest energy states-the B-3(2) ground state and the 1A1 state, lying 4.9 kcal/mol above the ground state-are predicted to be planar. The higher-lying 3A1 and B-1(2) states are found to have nonplanar structures.

引用

页码：4747 / 4752

页数：6

共 10 条

[1] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].