Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
10.1063/1.475105
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Generalized gradient approximations have been used to calculate the potential energy curves for six rare gas diatomic molecules. Several generalized gradient approximations are found to provide a good description of binding in these diatomic molecules and show a significant improvement over the local density approximation in the prediction of bond lengths and dissociation energies. It is shown here that the behavior of an exchange functional in the region of small density and large density gradient plays a very important role in the ability of the functional to describe this type of van der Waals attraction.

Bibliography

Zhang, Y., Pan, W., & Yang, W. (1997). Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional. The Journal of Chemical Physics, 107(19), 7921–7925.

Authors 3
  1. Yingkai Zhang (first)
  2. Wei Pan (additional)
  3. Weitao Yang (additional)
References 34 Referenced 287
  1. 10.1103/PhysRev.140.A1133 / Phys. Rev. (1965)
  2. {'key': '2024021023553428400_r2'}
  3. 10.1146/annurev.pc.46.100195.003413 / Annu. Rev. Phys. Chem. (1995)
  4. 10.1021/jp960669l / J. Phys. Chem. (1996)
  5. 10.1021/cr00005a001 / Chem. Rev. (1991)
  6. 10.1063/1.464906 / J. Chem. Phys. (1993)
  7. 10.1063/1.462066 / J. Chem. Phys. (1992)
  8. 10.1021/ja00037a055 / J. Am. Chem. Soc. (1992)
  9. 10.1103/PhysRevA.47.4681 / Phys. Rev. A (1993)
  10. 10.1016/0009-2614(94)01027-7 / Chem. Phys. Lett. (1994)
  11. 10.1016/0009-2614(94)01402-H / Chem. Phys. Lett. (1995)
  12. 10.1002/qua.560560410 / Int. J. Quantum Chem. (1995)
  13. 10.1016/0038-1098(95)00649-4 / Solid State Commun. (1996)
  14. 10.1103/PhysRevLett.76.102 / Phys. Rev. Lett. (1996)
  15. 10.1103/PhysRevLett.76.1780 / Phys. Rev. Lett. (1996)
  16. 10.1103/PhysRevA.38.3098 / Phys. Rev. A (1988)
  17. 10.1103/PhysRevB.46.6671 / Phys. Rev. B (1992)
  18. 10.1103/PhysRevB.37.785 / Phys. Rev. B (1988)
  19. {'key': '2024021023553428400_r19'}
  20. 10.1063/1.450025 / J. Chem. Phys. (1986)
  21. 10.1103/PhysRevB.33.8800 / Phys. Rev. B (1986)
  22. 10.1063/1.451353 / J. Chem. Phys. (1986)
  23. 10.1063/1.452230 / J. Chem. Phys. (1987)
  24. 10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. (1996)
  25. 10.1103/PhysRevA.49.2421 / Phys. Rev. A (1994)
  26. 10.1002/qua.560190306 / Int. J. Quantum Chem. (1981)
  27. 10.1103/PhysRevA.44.7823 / Phys. Rev. A (1991)
  28. 10.1139/p80-159 / Can. J. Phys. (1980)
  29. 10.1063/1.458452 / J. Chem. Phys. (1990)
  30. 10.1016/0022-2860(92)87094-C / J. Mol. Struct. (1992)
  31. 10.1016/0022-2860(93)85053-W / J. Mol. Struct. (1993)
  32. 10.1063/1.463852 / J. Chem. Phys. (1992)
  33. 10.1016/0009-2614(92)85527-H / Chem. Phys. Lett. (1992)
  34. 10.1080/00268979400100331 / Mol. Phys. (1994)
Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 8:34 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 6:55 p.m.)
Indexed 6 days, 19 hours ago (Aug. 27, 2025, 11:39 a.m.)
Issued 27 years, 9 months ago (Nov. 15, 1997)
Published 27 years, 9 months ago (Nov. 15, 1997)
Published Print 27 years, 9 months ago (Nov. 15, 1997)
Funders 0

None

@article{Zhang_1997, title={Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.475105}, DOI={10.1063/1.475105}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zhang, Yingkai and Pan, Wei and Yang, Weitao}, year={1997}, month=nov, pages={7921–7925} }