Method of nonlinear effective-charge deformation for calculating the potential and wave functions of a multielectron atom
β Scribed by V. F. Trusov
- Book ID
- 112415902
- Publisher
- Springer
- Year
- 1969
- Tongue
- English
- Weight
- 229 KB
- Volume
- 12
- Category
- Article
- ISSN
- 1573-9228
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π SIMILAR VOLUMES
## Abstract We report an approach for the determination of atomic monopoles of macromolecular systems using connectivity and geometry parameters alone. The method is appropriate also for the calculation of charge distributions based on the quantum mechanically determined wave function and does not
The PESP Parameterized ElectroStatic P otential method for calculating molecular electrostatic potentials, previously parameterized for H, C, N, O, F, P, S, Cl, and Br, is extended to molecules containing Li q , Na q , Mg 2q , K q , Ca 2q , Zn 2q , and I. For a collection of 166 molecules containing