Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional

Author:

Zhang Yingkai1,Pan Wei1,Yang Weitao2

Affiliation:

1. Department of Chemistry, Duke University, Durham, North Carolina 27708

2. Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference34 articles.

1. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).PHRVAO0031-899X

2. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).

3. R. G. Parr and W. Yang, Annu. Rev. Phys. Chem. 46, 701 (1995).ARPLAP0066-426X

4. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).JPCHAX0022-3654

5. T. Ziegler, Chem. Rev. 91, 651 (1991).CHREAY0009-2665

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