✦ LIBER ✦

‘Balanace’ and predictive capability in approximate molecular orbital theory

✍ Scribed by R.D. Brown; P.G. Burton

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 410 KB
Volume: 20
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)85213-3

No coin nor oath required. For personal study only.

✦ Synopsis

Funciamcn?ol inndequacics are elucidated in many current MO methods by consideration of the 'essential S~IUCtural elements' of the LCAO SCF Fock matrices. New guidelines are proposed for economization in near-ab-initio MO schemes, and r~ new balanced and quantitative MO formalism suitable for completely theoretical parameuiztion is derived.

📜 SIMILAR VOLUMES

Operator equations in approximate molecu

Operator equations in approximate molecular orbital theories

✍ Karl Jug 📂 Article 📅 1971 🏛 Springer 🌐 English ⚖ 576 KB

Operator equations in approximate molecu

Operator equations in approximate molecular orbital theories

✍ Karl Jug 📂 Article 📅 1972 🏛 Springer 🌐 English ⚖ 296 KB

The “invariance principle” in approximat

The “invariance principle” in approximate molecular orbital theories

✍ David B. Cook 📂 Article 📅 1975 🏛 Springer 🌐 English ⚖ 277 KB

Approximate molecular orbital theory: th

Approximate molecular orbital theory: the ese MO formalism. I. General theory and notation

✍ P.G. Burton; R.D. Brown 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 506 KB

Predictive Molecular Orbital Calculation

Predictive Molecular Orbital Calculations in Organic Chemistry

✍ Prof. Dr. Joseph J. Dannenberg 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 786 KB

Equilibrium geometries of transition met

Equilibrium geometries of transition metal complexes. A comparison of approximate molecular orbital theory and experiment

✍ Dennis S. Marynick; Frank U. Axe; Carol M. Kirkpatrick; Linda Throckmorton 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 447 KB

Oprirnized metal-lipnd bond dlstdnccs IXW been obrained for fitecn transition metal compie\es using PRDDO, an nppro\imatc molcculm orbital method. Of the twenty-nine unique distances, only six are in error by more than 0.05 A, and the average error is =0.03 \_a.