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Electron affinities of metals computed by density functional theory and ab initio methods

✍ Scribed by Branko S. Jursic

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 137 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:1<93::aid-qua11>3.0.co;2-7

No coin nor oath required. For personal study only.

✦ Synopsis

An extensive computational study of the meal electron affinity was performed using the Ž . ab initio and density functional theory DFT methods. HF, MP2, MP3, MP4, QCISD, and Ž . QCISD T was used as computational methods, while the hybrid, local, and nonlocal DFT methods with the LYP, P86, PW91, and VWN correlation functionals were used. Two Ž . basis sets, one small and applicable to almost all metals LanL2DZ and one large w Ž . x 6-311qqG 3df, 3 pd used only for small metals, were employed. The computed results were compared with the experimental data and the capabilities of the DFT methods to perform this study were discussed.

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