Open AccessCALCULATION OF SHG COEFFICIENTS OF NaNO2 CRYSTALS BY USING CNDO/S METHOD
Author(s) -
Chen Chung-Tian,
Zhiping Liu,
Shen He-Sheng
Publication year - 1981
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.30.715
Subject(s) - cndo/2 , atomic orbital , anisotropy , molecular orbital , valence (chemistry) , materials science , valence electron , electron , molecular physics , atomic physics , optics , physics , molecule , quantum mechanics
The molecular orbitals of (NO2)-1 grouping were calculated by using the all-valence electron semiempirical CNDO/S method. A general computer program for grouping theory of non-linear optical (ffects was then used to calculate the SHG coefficients of NaNO2. The agreement between the calculated values and the experimental ones was. found to be quite satisfactory without introducing any adjustable parameters. The results show clearly that the anisotropy of SHG coefficients of NaNO2 crystals is primarily due to the π molecular orbitals of (NO2)-1 grouping. The two-level model of SHG effects as well as its limitations have also been discussed in this paper.