PCILO calculations on hydrogen bonded complexes. Dimers involving second row atoms

✍ Scribed by Th. Weller

• Publisher: John Wiley and Sons
• Year: 1977
• Tongue: English
• Weight: 310 KB
• Volume: 12
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560120504

✦ Synopsis

Abstract

The PCILO method was used to study systems with the following types of intermolecular hydrogen bonds, involving 2nd row atoms: N…︁HS, S…︁HS, N…︁HCl, Cl…︁HF, Cl…︁HCl, P…︁HN, P…︁HP, P…︁HF, S…︁HF.

In all the cases calculated, the PCILO method yields an accurate qualitative description of the stabilization energies and to some extent quantitatively good agreement with reliable ab initio and experimental results. The corresponding equilibrium distances are in almost all cases smaller (up to 0.6 Å) than the ab initio values of the same compounds.