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Dipole and overlap integrals between slater-type functions and continuum coulomb functions

✍ Scribed by Kate K. Docken; A. Lewis Ford

Book ID
104109342
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
45 KB
Volume
35
Category
Article
ISSN
0010-4655

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πŸ“œ SIMILAR VOLUMES

Dipole and overlap integrals between sla
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✍ Kate K. Docken; A. Lewis Ford πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 529 KB

Title of program: ONEINT Nature of physical problem Two-center one-electron dipole and overlap integrals between Catalogue number: ABWB Compile time 7 seconds; one center expansion requires 10 printer seconds and for each Coulomb energy approximately 0.1 sec-No. of cards in combined program and test

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Analytical expressions through the binomial coefficients and recursive relations are derived for the expansion coefficients of overlap integrals in terms of a product of well-known auxiliary functions A and B . These formulas are especially k k useful for the calculation of overlap integrals for lar

Evaluation of two-center overlap and cou
Evaluation of two-center overlap and coulomb integrals derived from slater-type orbitals
✍ Herbert W. Jones πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 416 KB

## Abstract The strategy for the evaluation of two‐center overlap and Coulomb integrals is illustrated by using computer‐generated formulas produced from 1s orbitals. There is no loss in generality as these formulas have the same structure for higher quantum numbers. For small parameter values, sin