ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A formalism was developed in the multiconfigurational variation of moments (MCM) framework, which yields physically meaningful orbital energies for occupied and virtual orbitals starting from self-consistent field (SCF) calculations. This is possible through a skillful distribution of the correlation energy on the orbital energies. The application of this method is demonstrated by SINDO1 calculations on the dissociation of H2 and the following symmetry-forbidden reactions: (1) torsion of ethylene; (2) ring opening of (a) cyclobutene, and (b) cyclopropyl cation; (3) cycloreversion of 1, 1-dicyano-2-methoxycyclobutane. The allowed reactions corresponding to 2a and 2b are investigated in the SCF scheme. The energy hypersurfaces are calculated for all reactions and the MO correlation diagrams are presented and discussed.
Additional Material:
11 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560280605
