✦ LIBER ✦
Maximum and minimum overlap, localized, and hybrid orbitals for atoms and molecules by means of orthonormality-constrained variation
✍ Scribed by Tetsuo Morikawa; Y. J. I'haya
- Publisher
- John Wiley and Sons
- Year
- 1978
- Tongue
- English
- Weight
- 359 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
It is shown that application of the orthonormality‐constrained variation method to the absolute squares of three kinds of overlap integrals leads to eigenvalue equations and of which the eigenvectors belonging to maximum (minimum) eigenvalues are the maximum (minimum) overlap, localized, and hybrid orbitals. In the eigenvalue equations, coupling operators similar to those used in SCF theory are found to occur. Connection of the maximum orbitals to a many‐shell model, a simple MO theory, and Löwdin's orthonormalization is also discussed.