High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene-Reference-Cited by-同舟云学术

High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene

Published:2009-08-07 Issue:9 Volume:5 Page:2313-2321
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Izsák Róbert¹,Szőri Milán¹,Knowles Peter J.¹,Viskolcz Béla¹

Affiliation:

1. School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom, Department of Chemical Informatics, Faculty of Education, University of Szeged, Boldogasszony sgt. 6, 6725 Szeged, Hungary, and Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo náméstí 2, 16610 Prague 6, Czech Republic

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct900133v

Reference50 articles.

1. Schatz, G. C.; Sokolovski, D.; Connor, J. N. L.Advances in Molecular Vibrations and Collision Dynamics;JAI Press:Greenwich, CT, 1994; Vol.2B, pp1−26.

2. Exact quantum and vibrationally adiabatic quantum, semiclassical and quasiclassical study of the collinear reactions Cl + MuCl, Cl + HCl, Cl + DCl

3. Coupled ab initio potential energy surfaces for the reaction Cl(2P)+HCl→ClH+Cl(2P)

4. A curious artifact in the potential energy surface for the atomic fluorine + hydrogen fluoride abstraction reaction

5. Calculation of barriers to proton transfer using a variety of electron correlation methods

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