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Calculations of low-lying vibrational states of cis- and trans-HOCO

โœ Scribed by Joel M. Bowman; Kurt Christoffel; Gabe Weinberg


Book ID
114143325
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
174 KB
Volume
461-462
Category
Article
ISSN
0166-1280

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CAS SCF/CI calculations of low-lying sta
โœ K. Balasubramanian ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 406 KB

Complete active space MC SCF (CAS SCF) followed by full second-order CI calculations are carried out on the three lowest-lying states of SnH, ('A,, 3B,, 'B,). Relativistic effective core potentials are employed for the tin atom with the outer d"s2p2 shell as the valence shell. The ground state is fo