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A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. I

✍ Scribed by Roothaan, C. C. J.

Book ID
115455428
Publisher
American Institute of Physics
Year
1951
Tongue
English
Weight
968 KB
Volume
19
Category
Article
ISSN
0021-9606

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📜 SIMILAR VOLUMES

Empirical penetration functions and two-
Empirical penetration functions and two-center electron repulsion integrals for semiempirical calculations of electronic structure
✍ D. E. Parry; M. A. Whitehead 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 295 KB 👁 1 views

## Abstract Explicit functional forms for both the two‐electron Coulomb integral, (__aa∣bb__), and the one‐center core–orbital integrals, __Z__ (__aa__∣__Z__~__A__~), are derived which permit the penetration integrals to be fully derived and calculated. With these forms the ^3^Σ of the H~2~ molecul