Basis set and correlation effects on computed lithium ion affinities of some oxygen and nitrogen bases

✍ Scribed by Janet E. Del Bene

• Publisher: John Wiley and Sons
• Year: 1986
• Tongue: English
• Weight: 472 KB
• Volume: 7
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540070303

✦ Synopsis

Basis set expansion and correlation effects on computed lithium cation affinities have been evaluated for the oxygen and nitrogen bases CH30H, H&O, CO, CH3NH2, CH2NH, and HCN. The presence of diffuse functions on nonhydrogen atoms is found to be the most important single enhancement of double-and triple-split valence plus polarization basis sets. With the triple-split basis, enhancement effects are nearly additive. Correlation usually decreases computed lithium ion affinities, with the second order Mgller-Plesset correlation term being the dominant term.