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Hybrid molecular orbitals for reacting systems

✍ Scribed by Hiroshi Fujimoto; Nobuaki Koga; Masayuki Endo; Kenichi Fukui

Publisher
Elsevier Science
Year
1981
Tongue
French
Weight
220 KB
Volume
22
Category
Article
ISSN
0040-4039

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✦ Synopsis

A method of describing the interactions between two systems in terms of coupled hybrid molecular orbitals of fragments is discussed and is applied to simple interacting systems to provide information on the processes of bond formation.

πŸ“œ SIMILAR VOLUMES

Hybrid molecular orbitals for reacting s
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✍ Hiroshi Fujimoto; Nobuaki Koga; Masayuki Endo; Kenichi Fukui πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 French βš– 211 KB

A pair of orbital transformations is suggested to provide a simple criterion to interpret the pathway of nonpolar reactions and to elucidate the reactive domains for-competitive reactions.

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## Abstract A stochastic model for chemical reactions is presented, which represents the population of various species involved in a chemical reaction as the continuous state of a __polynomial__ stochastic hybrid system (pSHS). pSHSs correspond to stochastic hybrid systems with polynomial continuou

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A linear scaling of the number of nonzero integrals in extended systems calculations and the solution of the difficult cutoff threshold problems in the integral evaluation of periodic HF computations could be solved by the usage of orbitals with a finite extension. The present work proposes the usag