Ab initio molecular orbital theory (Here, Random, Schleyer, and Pople)

Ab initio molecular orbital theory

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure the...

Ab initio molecular dynamics: Theory and Implementation

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Jeffrey G A, Pople J A & Radom L. The application of ab initio molecular orbital theory to the anomeric effect. Carbohyd. Res. 25:117-31, 1972

“This paper addresses a well-known phenomenon in organic chemistry known as the anomeric effect. The research was a collaboration between exponents of two physical sciences, crystallography and quantum mechanics. For this reason, the approach and the resulting insight into the electronic basis for the phenomenon was novel to carbohydrate chemistry. The crystallography was at the University of P...

An ab initio molecular orbital study of SiHz + F2+ SiH2F2

The insertion of SiHs into Fz has been studied with MP2, CCD, CISD and QCISD. For fluorine approaching syn to the silicon lone pair, the complex is 2.5 kcal/mol below reactants and the insertion barrier is 0.5 kcal/mol above reactants at QCISD/63 1 G*; for the anti approach, there is no barrier (only a broad plateau) and insertion proceeds with inversion at silicon. With RQCISD, both pathways g...