✦ LIBER ✦

Anomalously low-lying lowest excited triplet state of SiH2FCHCH2: an ab initio molecular orbital study

✍ Scribed by Kota Sato; Akihiko Uchiyama; Susumu Iwabuchi; Tsuneo Hirano; Hideomi Koinuma

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 266 KB
Volume: 192
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85489-w

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✦ Synopsis

The anomalously low vertical excitation energy from the ground state to the lowest excited triplet state (T, ) is predicted for SiH2FCH=CH2 (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 lowlying T, state