A theoretical study of rare-gas diatomic
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David C. Patton; Mark R. Pederson
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Article
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1998
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John Wiley and Sons
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English
⚖ 223 KB
👁 2 views
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-grad