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Ab initio calculations on the lowest .pi. state of difluorocarbene radical cation

โœ Scribed by Hrovat, David A.; Borden, Weston Thatcher


Book ID
127287017
Publisher
American Chemical Society
Year
1985
Tongue
English
Weight
308 KB
Volume
107
Category
Article
ISSN
0002-7863

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Ab initio calculations on the three lowe
โœ Joop H. Van Lenthe; Paul J.A. Ruttink ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 452 KB

Ab initio calculations were performed for the three lowest lying states of HO:. The ground state was found to be a bend 3A" state. The fust excited 'A' state cannot appropriately be descriied by a single determinant, therefore a MC SCF calculation was employed.