ELECTRIC MULTIPOLE MOMENTS OF ETHENE

被引：6
|
作者：
MAROULIS, G
机构：
[1] Department of Chemistry, University of Patras, Patras
来源：
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1993年 / 26卷 / 04期
关键词：
D O I：
10.1088/0953-4075/26/4/015
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
We report finite-field self-consistent field (SCF) and fourth-order many-body perturbation theory (MP4) calculations of the electric quadrupole and hexadecapole moments of ethene (H2C=CH2). Our best values (with C=C on the z axis and the molecule on the xz plane) are THETA(xx) = 1.197, THETA(yy) = -2.434 and THETA(zz) = 1.237 ea0(2), PHI(xxxx) = -14.91, PHI(yyyy) = 16.89 and PHI(zzzz) = -14.05 ea0(4).
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页码：775 / 781
页数：7
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