Ab initio calculations of the singlet-triplet energy difference in phenylnitrene
β Scribed by Hrovat, David A.; Waali, Edward E.; Borden, Weston Thatcher
- Book ID
- 126124107
- Publisher
- American Chemical Society
- Year
- 1992
- Tongue
- English
- Weight
- 314 KB
- Volume
- 114
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
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
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
Ab initio motecufar orbital cakulations on isomers with the molecular formula CSiFz arc reported at the 3-21G//3-21G and 6-3 lG\*//3-21G ievefs of theory for both the sir&et and triplet energy surfaces wd the results are compared wit11 those for the CSifia surfzrces.