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Electronic States, Potential Energy Surface, and Theoretical Spectroscopy of Be 2 H 2

✍ Scribed by Brites, Vincent; Léonard, Céline


Book ID
121372132
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
470 KB
Volume
116
Category
Article
ISSN
1089-5639

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📜 SIMILAR VOLUMES


Electronic states and potential energy s
✍ K. Balasubramanian 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 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