THE INCLUSION OF D-TYPE GAUSSIAN FUNCTIONS IN THE ANALYTIC METHOD FOR THE CALCULATION OF ELECTROSTATIC MOLECULAR POTENTIALS - INTERACTION OF A PROTON OR A POSITIVE MUON WITH CARBON-MONOXIDE

• Type: Article in International Scientific Journal
• Date: 1985

Authors

WEBSTER, B (Author) Other; HILCZER, M (Author) Other; RAMOS, MJ (Author) FCUP; CARMICHAEL, I (Author) Other

Journal

Title: Journal of the Chemical Society. Faraday transactions II

Vol. 81

Pages: 1761-1769

ISSN: 0300-9238

Publisher: ROYAL SOC CHEMISTRY

Indexing

ISI Web of Knowledge - 12 Citations

Scopus - 10 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-005-6FS

DOI: 10.1039/f29858101761

Abstract (EN): The analytic method for the calculation of electrostatic molecular potentials is extended to allow for the inclusion of d-type Gaussian functions in the molecular basis set. The method is illustrated with the isopotential maps for the species CO, HCO+ and HOC+ and the sensitivity of such maps to the choice of basis set is highlighted. The family of ions and radicals of the type HXY (X, Y = C, O, N) is discussed with particular regard to the effect of isotopic substitution of protium by muonium. Vibrational frequencies are calculated to provide a measure of the extent of the large-amplitude vibrations anticipated in the muonic species.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9