Nonempirical Atom-Atom Potentials for Main Components of Intermolecular Interaction Energy

✍ Scribed by W. A. Sokalski; A. H. Lowrey; S. Roszak; V. Lewchenko; J. Blaisdell; P. C. Hariharan; Joyce J. Kaufman

• Publisher: John Wiley and Sons
• Year: 1986
• Tongue: English
• Weight: 702 KB
• Volume: 7
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540070511

✦ Synopsis

Atom-atom potentials representing separate contributions to the nonempirical interaction energy have been derived in the SCF decomposition scheme corrected for basis set superposition error by the counterpoise method. The nontransferable long-range electrostatic multipole and classical induction terms have been evaluated directly from cumulative atomic multipole expansions, whereas the short-range exchange, charge-transfer, and electrostatic penetration contributions have been represented by simplified potentials of the form ( p + 6R-l) exp(-6R) fitted to the corresponding ab initio results for 336 dimer configurations formed by HF, HzO, NH3, CHI, CO, and COz. The dominant anisotropic character of electrostatic multipole atom-atom potentials and much more isotropic nature of the potentials representing short-range terms is illustrated in the Appendix for head-on interactions in CO . . OC and HF . . FH dimers.