Molecular associations: Values of the expansion parameters for new classes of atoms

✍ Scribed by J. A. Sordo; S. Fraga

• Publisher: John Wiley and Sons
• Year: 1986
• Tongue: English
• Weight: 227 KB
• Volume: 7
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540070107

✦ Synopsis

Expansion parameters, for use in a 1/R expansion developed at this laboratory for the study of molecular interactions, have been determined for new classes of atoms. Test calculations with these new parameters have yielded very satisfactory results for the glycine zwitterion, in dimer form and solvated, confirming the goodness of the parameters and the appropriateness of the formulation.