Comparison of direct dynamics simulations with different electronic structure methods. F− + CH3I with MP2 and DFT/B97-1-Reference-Cited by-同舟云学术

Comparison of direct dynamics simulations with different electronic structure methods. F− + CH3I with MP2 and DFT/B97-1

Published:2015 Issue:4 Volume:17 Page:2589-2597
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sun Rui¹²³⁴,Davda Collin J.¹²³⁴⁵,Zhang Jiaxu⁶⁷⁸⁹¹⁰,Hase William L.¹²³⁴

Affiliation:

1. Department of Chemistry and Biochemistry

2. Texas Tech University

3. Lubbock

4. USA

5. Trinity Valley School

6. Institute of Theoretical and Simulation Chemistry

7. Academy of Fundamental and Interdisciplinary Sciences

8. Harbin Institute of Technology

9. Harbin 150080

10. P. R. China

Abstract

In previous work, ion imaging experiments and direct chemical dynamics simulations with DFT/B97-1 were performed to study the atomic-level dynamics of the F⁻ + CH₃I → FCH₃ + I⁻ S_N2 reaction at different collision energies.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP03589E

Reference53 articles.

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4. Trajectory Studies of SN2 Nucleophilic Substitution. 5. Semiempirical Direct Dynamics of Cl-- - -CH3Br Unimolecular Decomposition

5. Kinetics of F- + CH3Cl SN2 Nucleophilic Substitution

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