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A theoretical study of rare‐gas diatomic molecules with the generalized‐gradient approximation to density functional theory
Author(s) -
Patton David C.,
Pederson Mark R.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)69:4<619::aid-qua20>3.0.co;2-t
Subject(s) - diatomic molecule , van der waals force , chemistry , density functional theory , range (aeronautics) , local density approximation , basis set , bond length , atomic physics , molecule , computational chemistry , quantum mechanics , physics , materials science , organic chemistry , composite material
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 approximation (LDA), the Perdew–Wang 91 generalized‐gradient approximation (GGA–PW91), and the Perdew–Burke–Ernzerhof generalized‐gradient approximation (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 1/ r 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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 619–627, 1998