THE ELECTRONIC-STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE STABLE C-76 ISOMER OF D(2) SYMMETRY

被引：40

作者：

ORLANDI, G

ZERBETTO, F

FOWLER, PW

MANOLOPOULOS, DE

机构：

[1] UNIV EXETER,EXETER EX4 4RJ,DEVON,ENGLAND

[2] UNIV NOTTINGHAM,DEPT CHEM,NOTTINGHAM NG7 2RD,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 208卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)87170-8

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 report QCFF/PI quantum chemical calculations of the molecular structure, the vibrational frequencies, and the energy ordering of the states at the onset of the electronic spectrum of the C76 isomer of D2 symmetry. Comparison is made with the limited amount of experimental data available.

引用

页码：441 / 445

页数：5

共 11 条

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