A theoretical study of rare-gas diatomic molecules with the generalized-gradient approximation to density functional theory
✍ Scribed by David C. Patton; Mark R. Pederson
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 223 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Three popular approximations to density functional theory are used to calculate equilibrium bond lengths, atomization energies, and vibrational frequencies of 10 rare-gas diatomic molecules. We investigated the results for the local density Ž . approximation LDA , the Perdew᎐Wang 91 generalized-gradient approximation Ž . GGA᎐PW91 , and the Perdew᎐Burke᎐Ernzerhof generalized-gradient approximation Ž . GGA᎐PBE functionals. Calculated results are well converged with respect to basis set and numerical precision. In addition, we studied the effects due to long᎐range 1rr 6 attractions with the London formula and density functional determined atomic polarizabilities and ionization potentials. These calculations indicate that the interaction from the overlap of atomic densities and the long᎐range van der Waals attraction are both important for correctly predicting the total binding energy.