ChemInform Abstract: Potential Energy Surfaces for Metal-Assisted Chemical Reactions
β Scribed by Tiziana Marino; Maria del Carmen Michelini; Nino Russo; Emilia Sicilia; Marirosa Toscano
- Publisher
- John Wiley and Sons
- Year
- 2012
- Weight
- 18 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
β¦ Synopsis
Abstract
Review: 92 refs.
π SIMILAR VOLUMES
## Abstract Potential energy surfaces form a central concept in the application of electronic structure methods to the study of molecular structures, properties, and reactivities. Recent advances in tools for exploring potential energy surfaces are surveyed. Methods for geometry optimization of equ
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
Non-empirical self-consistent-field calculations have been carried out for 38 points on the potential surface for the Cl f H, + ClH + H chemical reaction. A basis set of seven s, five p, and one d functions on ctiorine and three s and one p on each hydrogen atom was used. The least energy path r~ccu