## Abstract Following Kohn (reference 4), Schlosser and Marcus (reference 3), and Weare and Parr (reference 2), an energy functional is defined for a molecular problem which is stationary in the neighborhood of the exact solution and permits the use of trial functions that are discontinuous. The fu
Analytic Raman intensities from molecular electronic wave functions
β Scribed by Frisch, Michael J.; Yamaguchi, Yukio; Gaw, Jeffrey F.; Schaefer, Henry F.; Binkley, J. Stephen
- Book ID
- 120649189
- Publisher
- American Institute of Physics
- Year
- 1986
- Tongue
- English
- Weight
- 425 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.450121
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π SIMILAR VOLUMES
The dipole moment of any finite and neutral system, having a squareintegrable wave function, is a well-defined quantity. The same quantity is ill-defined for Ε½ . an extended system, whose wave function invariably obeys periodic Bornαvon Karman Β΄boundary conditions. Despite this fact, macroscopic pol
## Abstract The molecular electrostatic potentials for several small molecules were investigated using PCILO wave functions at different stages of the perturbation expansion. The utility of the localized picture within the PCILO framework can be shown, even at zeroth order only. For simplicity the