A Testing Ground for Electronic Structure Methods

Gasteiger, W. D. Ihlenfeldt, P. Rose, and R. Wanke, Anal Chim. Acta, 1990, 23S, 65-75. 

Scsibrany and K. Varmuza, in Software-Development in Chemistry 8 , ed. C, Jochum, Gesellschaft Deutscher Chemiker, Frankfurt Main, 1994, pp. 235-249. 

Carbenes A Testing Ground for Electronic Structure Methods 

Friedrich-Alexander-Universildt Erlangen-Niimberg, Erlangen, Germany 

The carbon 2s contribution to the 2cTg decreases upon bending to 2a I. Thus, for bent CH2 one expects the following MO sequence  

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Bettinger, H. F., Schleyer, P. v. R., Schreiner, P. R., Schaefer, III, H. F., 1998, Carbenes A Testing Ground for Electronic Structure Methods in Encyclopedia of Computational Chemistry, Schleyer, P. v. R. (Editor-in-Chief), Wiley, Chichester. 

CARBENES A TESTING GROUND FOR ELECTRONIC STRUCTURE METHODS 183... 

In a diradical one of the two partially filled MOs is a a orbital that lies in the molecular plane and the other is a n orbital that is orthogonal to this plane. Carbenes (see Carbenes A Testing Ground for Electronic Structure Methods) are by far the most common organic a-n diradicals, but there are other types of a-n diradicals in which the partially filled n MO has a node at the carbon to which the partially filled sigma MO is localized. 

Carbenes A Testing Ground for Electronic Structure Methods Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Mpller-Plesset Perturbation Theory Natural Orbitals Transition State Theory Unimolecu-lar Reaction Dynamics. 

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