ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An extensive computational study of the meal electron affinity was performed using the ab initio and density functional theory (DFT) methods. HF, MP2, MP3, MP4, QCISD, and 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 basis sets, one small and applicable to almost all metals (LanL2DZ) and one large [6-311 + + G(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. © 1997 John Wiley & Sons, Inc.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
