THEORETICAL-STUDY OF THE LOW-LYING TRIPLET AND SINGLET-STATES OF DIRADICALS .1. TETRAMETHYLENEETHANE

被引：65

作者：

NACHTIGALL, 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/ja00038a042

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The geometry of the lowest energy singlet and triplet states of tetramethyleneethane have been optimized by means of the UHF, ROHF, and MCSCF methods, in order to obtain a better understanding of the importance of electron correlation for the geometries and the singlet-triplet gap. At the MCSCF(6,6)/DZP level of theory, both the singlet and triplet states are predicted to have D2 structures, with the ground state being the singlet and the triplet state lying 1.36 kcal/mol higher in energy.

引用

页码：4743 / 4747

页数：5

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