Theory and range of modern semiempirical molecular orbital methods
β Scribed by Thomas Bredow; Karl Jug
- Book ID
- 105885726
- Publisher
- Springer
- Year
- 2004
- Tongue
- English
- Weight
- 330 KB
- Volume
- 113
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
A macroscopic solution polarization free-energy functional is combined with semiempirical molecular orbital theory to study shifts of electronic absorption energies for several molecules in solution. The present method requires calculation of the induced electrostatic potential on the van der Waals
The new semiempirical methods, PDDG/PM3 and PDDG/MNDO, have been parameterized for halogens. For comparison, the original MNDO and PM3 were also reoptimized for the halogens using the same training set; these modified methods are referred to as MNDO' and PM3'. For 442 halogen-containing molecules, t
## Abstract The molecular structure of ellagic acid has been optimized by using PM3 semiempirical MO method. Ellagic acid has been calculated to be planar with the molecular symmetry of __C__~2h~. The lactone carbonyl groups are not tilted from the molecular plane. CNDO/S MO method has been used to