An ab initioCI calculation of the triplet–triplet absorption spectrum of naphthalene
An ab initioCI calculation of the triplet–triplet absorption spectrum of naphthalene
复制标题
萘三重态-三重态吸收光谱的从头计算
DOI：
10.1002/jcc.540030102
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发表时间：
1982
期刊：
影响因子：
--
通讯作者：
U. Wild
中科院分区：
文献类型：
--
作者：
T. Ha;U. Wild
The triplet–triplet absorption spectrum of naphthalene (3B1g ← 3B2u; 3Ag ← 3B2u) was calculated using an ab initio method with a STO‐3G basis set and moderately large configuration interaction. Eight bands were found in the region 18,000–45,000 cm−1 and compared with those of the experimental spectrum. The strongest band observed at about 44,000 cm−1 was assigned to a 3Ag ← 3B2u tansition. The excited triplet and singlet ground‐state electronic charge distributions are compared.
