ABINITIO INVESTIGATION OF THE HARMONIC FORCE-FIELDS AND VIBRATIONAL FREQUENCIES OF ETHYLENE AND CIS-1,2-DIFLUOROETHYLENE AND TRANS-1,2-DIFLUOROETHYLENE

被引:25
作者
BOCK, CW
GEORGE, P
TRACHTMAN, M
机构
[1] UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
[2] WEIZMANN INST SCI,DEPT CHEM,REHOVOT 76100,ISRAEL
关键词
D O I
10.1016/0022-2852(79)90227-3
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
The harmonic force fields of cis- and trans-1,2-difluoroethylene, along with ethylene it-self, are computed ab initio in a (7,3) basis set contracted to 〈5,3〉. Both the force constants and derived frequencies are compared to the experimental values. In the case of the trans isomer the near degeneracy between the lowest frequency in-plane and out-of-plane fundamentals predicted by Craig and Overend is confirmed. © 1979.
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页码:191 / 203
页数:13
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