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On invariance requirements in approximate SCF MO Theory

✍ Scribed by D. N. Nanda; P. T. Narasimhan

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
469 KB
Volume
12
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The invariance question int he CNDO and INDO levels of approximation is discussed with particular reference to one‐center and two‐center two‐electron integrals and rotation of molecule‐fixed coordinate axes. It is shown that asufficient condition for rotational invariance for the cone‐center two‐electron integrals is __J__μμ = Jμμ, +2__K__μμ, where J and K are the Coulomb and exchange integrals over orbitals μ μ′ with the same azimuthal quantum number. CNDO and INDO procedures, which explicitly employ Löwdin's orthogonalized basis set of atomic ortbitals (OAO) and differentiate between s‐, p‐, and d‐orbitals on an atom in calculating various integrals, have also been examined in relation to the rotational invariance requirement. An expression which satisfies rotational invariance for two‐electron Coulomb repulsion integrals over OAOS is also given.

📜 SIMILAR VOLUMES

Quasi-relativistic approximation in the
Quasi-relativistic approximation in the SCF-MO-LCAO method
✍ I. B. Bersuker; S. S. Budnikov; B. A. Leizerov 📂 Article 📅 1972 🏛 John Wiley and Sons 🌐 English ⚖ 414 KB

## Abstract A quasi‐relativistic approach to the MO‐LCAO method is formulated taking into account the relativistic effects with an accuracy up to (__v/c__)^2^ terms, the relativistic part of the electronic interaction in the Hamiltonian being neglected. In the framework of this approximation a set