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Ab initio MCSCF and CI calculations of the singlet-triplet energy differences in oxyallyl and in dimethyloxyallyl

โœ Scribed by Coolidge, Michael B.; Yamashita, Koichi; Morokuma, Keiji; Borden, Weston Thatcher


Book ID
126125810
Publisher
American Chemical Society
Year
1990
Tongue
English
Weight
594 KB
Volume
112
Category
Article
ISSN
0002-7863

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An ab initio calculation of the rotation
โœ Per Jensen; P.R. bunker; A.D. McLean ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 370 KB

For the % 'B,, g 'A, and 6 ' B, electronic states of the NH,+ molecular ion we have calculated ab initio points on the potential energy surfaces using a complete second-order configuration interaction calculation for the six valence electrons. For the % and fi states the rotation-vibration energies