SC& results of appror;imate ab initio calctilations oi the "correlai.ion~' contribution to the true parameters of the pi electron hamiltonian XC presented fok the ethylenk.moiccule. In particular. by using sum-of-the-pairs type generalized perturbation theory, it is shown that there is a large core
Ab initio study of the singlet-triplet splitting in reduced polyoxometalates
β Scribed by Coen de Graaf; Rosa Caballol; Susanna Romo; Josep M. Poblet
- Book ID
- 105886324
- Publisher
- Springer
- Year
- 2009
- Tongue
- English
- Weight
- 384 KB
- Volume
- 123
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
The smglct-trlplct energy scparetion of ethj bdcnc CH3CH has been calculatedat 10 kcJl/mol bysbm~tloCl ulculatlonr It IS suggssted 1h31 triplet CHsCH -although ZI loul mimmum on rhc potcntul surl~c -docsnor cust 3s a stsble mtcr- mcdlstc spr'crcs.
For each of the X Λ3B 1 , a Λ1A 1 , and b Λ1B 1 electronic states of the BH 0 2 molecular ion we have calculated over 50 ab initio points on the potential energy surfaces using the MRD-CI method for all eight electrons. Analytical functions were fitted through the points for each state, and the func