STATIC HYPERPOLARIZABILITY OF N-2

被引:21
作者
ARCHIBONG, EF
THAKKAR, AJ
机构
[1] Department of Chemistry, University of New Brunswick, Fredericton
关键词
D O I
10.1063/1.466890
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
An extensive investigation is reported of the effects of one-particle basis set selection, electron correlation, and molecular vibrations on the static dipole hyperpolarizability of N-2. Our vibrationally averaged values of the mean static polarizability ($) over bar alpha/e(2)a(0)(2)E(H)(-1) = 11.87+/-0.12, the static polarizability anisotropy Delta alpha/e(2)a(0)(2)E(H)(-1) = 4.70+/-0.09, and the mean, static, electronic hyperpolarizability ($) over bar gamma/e(4)a(0)(4)E(H)(-3) = 956+/-50 are in good agreement with experiment. The mean, static, vibronic hyperpolarizability is predicted to be gamma(-upsilon) = 89e(4)a(0)(4)E(H)(-3).
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页码:7471 / 7475
页数:5
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