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An ab initio theoretical study of the optical spectrum of CF 2
Author(s) -
MingSheng Zhan,
ShiKang Zhou,
ChenXi Wang,
JiLiang Shi,
FangLin Li,
ShenGang Yuan
Publication year - 1989
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19890070106
Subject(s) - chemistry , ab initio , dipole , atomic physics , singlet state , ground state , ab initio quantum chemistry methods , overtone band , molecular physics , excited state , physics , molecule , organic chemistry
The ab initio calculation methods have been used to calculate the spectral and electronic characteristics of difluorocarbene in the ground electronic state ( 1 A 1 ), the lowest‐lying singlet ( 1 B 1 ) and triplet ( 3 B 1 ) states. The optimized equilibrium geometries, rotational constants, harmonic vibrational frequencies and energy gaps, electronic charges, dipole moments of these states have been computed with different basis sets. The calculated vibrational frequency of 3 B 1 state ( v 2 =522 cm −1 ) and the energy separation (2.26 eV) between 3 B 1 and 1 A 1 states are in good agreement with the experimental results (519 cm −1 , 2.46 eV respectively). According to the calculations the previous assignment of vibrational symmetries of 1 B 1 state was corrected, and some experimentally undetermined vibrational frequencies were predicted.