Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-: A Qualitative Rule To Predict Success or Failure of GGAs-Reference-Cited by-同舟云学术

Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-: A Qualitative Rule To Predict Success or Failure of GGAs

Published:2000-08-24 Issue:37 Volume:104 Page:8558-8565
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Gritsenko O. V.¹,Ensing B.¹,Schipper P. R. T.¹,Baerends E. J.¹

Affiliation:

1. Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp001061m

Reference63 articles.

1. Density Functional Theory of Electronic Structure

2. Density-functional approximation for the correlation energy of the inhomogeneous electron gas

3. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

4. Density-functional exchange-energy approximation with correct asymptotic behavior

5. Generalized gradient approximation for the exchange-correlation hole of a many-electron system

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