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Ab initio calculations for photo-darkening and photo-induced structural changes in As2S3 and GeS2

โœ Scribed by G. Lucovsky; M. A. Paesler

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
270 KB
Volume
1
Category
Article
ISSN
1862-6351

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โœ Joseph J. BelBruno ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 225 KB ๐Ÿ‘ 2 views

Ab initio calculations, at several levels of theory including density functional calculations, have been performed with a high level basis set for the two lowest energy states of Ge(CH 3 ) 2 . The ground-state singlet configuration, at the B3PW91/"6-311G\*" level of theory, is one in which the methy