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Electronic states and potential energy surfaces of YH2

โœ Scribed by K. Balasubramanian; Ch. Ravimohan

Book ID
107733164
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
397 KB
Volume
145
Category
Article
ISSN
0009-2614

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Complete active space MC SCF (CAS SCF) followed by second-order configuration interaction (SOCI) calculations are carried out for the three lowest-lying states of ScH2. The potential energy surface of the 'A, state is investigated as a function of bending angle. A barrier ( < 36 kcal/mole) is found

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