ANOMALOUSLY LOW-LYING LOWEST EXCITED TRIPLET-STATE OF SIH2FCH=CH2 - AN ABINITIO MOLECULAR-ORBITAL STUDY

被引：5
|
作者：
SATO, K
UCHIYAMA, A
IWABUCHI, S
HIRANO, T
KOINUMA, H
机构：
[1] OCHANOMIZU UNIV,FAC SCI,DEPT CHEM,BUNKYO KU,TOKYO 112,JAPAN
[2] TOKYO INST TECHNOL,ENGN MAT RES LAB,YOKOHAMA,KANAGAWA 227,JAPAN
来源：
CHEMICAL PHYSICS LETTERS | 1992年 / 192卷 / 04期
关键词：
D O I：
10.1016/0009-2614(92)85489-W
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：
The anomalously low vertical excitation energy from the ground state to the lowest excited triplet state (T1) is predicted for SiH2FCH=CH, (4.6 eV) by the quantum chemical calculation using ab initio MP3/3-21 + G*//HF/3-21 + G* molecular orbital methods. The steric effect of the fluorine which alters the symmetry of the molecule is considered to be responsible for the low-lying T1 state.
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页码：395 / 398
页数：4
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