CALCULATION OF VIBRATIONAL INTENSITIES OF F2CO

被引：37

作者：

SEGAL, GA

BRUNS, R

PERSON, WB

机构：

[1] Department of Chemistry, University of Southern California, Los Angeles

[2] Department of Chemistry, University of Florida, Gainesville, FL

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 50卷 / 09期

关键词：

D O I：

10.1063/1.1671631

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：

The CNDO/2 calculations of the dipole-moment derivatives with respect to the vibrational symmetry coordinates of F2CO, ∂p/∂S i, are carried out in order to determine which of the possible sets of values found from the experimental intensity data is most likely to be correct. Reasonable agreement is obtained with one of the many sets of values and an unambiguous assignment is possible. The signs of the dipole-moment derivatives with respect to the normal coordinates are thereby fixed. The inadequacy of the bond-moment model for the vibrational intensities of this molecule is discussed.

引用

页码：3811 / &

共 9 条

[1]

DAVIES M, 1963, INFRARED SPECTROS ED, pCH10

[2] VIBRATIONAL INTENSITIES .16. COF2 COCL2 AND COBR2 [J].