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Electronic and geometric structures of acandium hydride cations (ScH+ and ScH2+)

โœ Scribed by Alvarado-Swaisgood, Aileen E.; Harrison, James F.


Book ID
119997945
Publisher
American Chemical Society
Year
1985
Tongue
English
Weight
524 KB
Volume
89
Category
Article
ISSN
0022-3654

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Electronic states and potential energy s
โœ K. Balasubramanian ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 468 KB

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