Hydrogen bonding in clusters and molecular crystals

✍ Scribed by A. Karpfen; A. Beyer; P. Schuster

• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 269 KB
• Volume: 19
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560190620

✦ Synopsis

Abstract

Ab initio calculations on the Hartree–Fock level are used to study the effects of cooperativity in ternary complexes and in infinite chains on the example of hydrogen fluoride. SCF energy partitioning demonstrates that polarization forces dominate three‐body energies in these aggregates. The crystal orbital method is applied to investigate the structural differences between dimers and molecular crystals.