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CAS SCF/CI calculations of low-lying states of SnH2

โœ Scribed by K. Balasubramanian

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
406 KB
Volume
127
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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 found to be 'A, (re = 1.78 A, 0, = 92"). The calculated properties of the 3B, state are, re =1.72 A, S, =119", T, = 22.5 kcal/mole; corresponding values for the 'B, state are 1.75 A, 120" and 48.5 kcal/mole. These results are compared with SiH 2 and GeH,

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