THEORETICAL-STUDY OF THE LOW-LYING TRIPLET AND SINGLET-STATES OF TETRAMETHYLENEETHANE - PREDICTION OF A TRIPLET BELOW SINGLET-STATE AT THE TRIPLET EQUILIBRIUM GEOMETRY

被引：77

作者：

NACHTIGALL, P

JORDAN, KD

机构：

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

[2] UNIV PITTSBURGH, MAT RES CTR, PITTSBURGH, PA 15260 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 01期

关键词：

D O I：

10.1021/ja00054a038

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

CI calculations are used to characterize the twisting potentials of the lowest singlet and triplet states of tetramethyleneethane. It is found that the triplet state, at its optimized geometry, lies 1.0-1.5 kcal/mol below the singlet state.

引用

页码：270 / 271

页数：2

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