Ab InitioCalculations of Nonlinear Optical Properties of Silicon Compounds
作者:
Takeshi Yoshida,
Masayoshi Nakano,
Tetsuya Tsunekawa,
Kiyoshi Tanaka,
Kizashi Yamaguchi,
期刊:
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
(Taylor Available online 1992)
卷期:
Volume 217,
issue 1
页码: 71-76
ISSN:1058-725X
年代: 1992
DOI:10.1080/10587259208046879
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Third‐order hyperpolarizabilities (γ) of silicon compounds are calculated by theab initiocoupled-perturbed Hartree‐Fock (CPHF) method. The basis set dependencies of the γ‐values are first examined. The γ‐values calculated for Si compounds by CPHF (6–31G+PD) are compared with those of corresponding carbon compounds.
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