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ChemInform Abstract: A Density Functional Theory Study of the Gas-Phase Hydrolysis of Dinitrogen Pentoxide

✍ Scribed by James A. Snyder; Denise Hanway; Julio Mendez; Alan J. Jamka; Fu-Ming Tao


Publisher
John Wiley and Sons
Year
2010
Weight
25 KB
Volume
31
Category
Article
ISSN
0931-7597

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A theoretical study of rare-gas diatomic
✍ David C. Patton; Mark R. Pederson πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 223 KB πŸ‘ 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