AG VIBRATIONAL LEVELS OF CYCLOBUTADIENE ON A NEW POTENTIAL-ENERGY SURFACE

被引：6

作者：

CARSKY, P

DOWNING, JW

MICHL, J

机构：

[1] Center for Structure and Reactivity, Department of Chemistry, University of Texas at Austin, Austin, Texas

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1991年 / 40卷 / 03期

关键词：

D O I：

10.1002/qua.560400313

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：

GVB/[5s3p1d/3s1p] energies were calculated for 31 geometries of cyclobutadiene in the D2h point group. These geometries differed in the values of the symmetrized internal coordinates R1, R2, and R3 for two CC stretching and one CCH bending modes. The data points were fitted to the expansions of E(R1, R2, R3) in powers of R1, R2, and R3. Variational calculations provided the following energies of the lowest A(g) vibrational levels (with respect to the vibrational ground state): 4.4; 1161.2; 1162.3; 1304.0; 1322.8; 1920.3; and 1991.0 cm-1.

引用

页码：415 / 420

页数：6