ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The energies of the lowest singlet (S1) and triplet (T1) states of 28 molecules have been calculated by the “half-electron” (MNDO-HE) and spin-unrestricted (UMNDO) versions of MNDO. While most of the calculated values are too negative, because of overestimation of the correlation energy in MNDO-HE and UMNDO, the errors are systematic and depend in an understandable way on the nature of the molecular orbitals (MOS) involved. When appropriate corrections are applied, the calculated energies agree with experiment almost as well as they do for ground states. This justifies the use of MNDO-HE or UMNDO for studies of excited state processes.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540050509
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