On a simple method of calculating atomic one-electron eigenfunctions
✍ Scribed by P. Gombás
- Book ID
- 112998679
- Publisher
- Springer-Verlag
- Year
- 1965
- Weight
- 227 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0001-6705
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📜 SIMILAR VOLUMES
A previously developed method for calculating atomic charge in neutral molecules is modified so as to account for charged molecular species. The method is based on the orbital electronegativity (EN) concept and utilizes an EN equalization principal. Since only one linear equation is required per bon
Eigenfunctions and eigenvalues of the Schrtiinger equation are determined by propagating the Schrodinger equation in imaginary time. The method is based on representing the Hamiltonian operation on a grid. The kinetic energy is calculated by the Fourier method. The propagation operator is expanded i