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Electronic states and potential energy surfaces of ScH2

✍ Scribed by K. Balasubramanian

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
468 KB
Volume
135
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 for the insertion of SC into H2 to form the linear 'Z: state. The ScH2 'XL state is found to be only 5 kcal/mole more stable than Sc+H,.

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