Rotational spectrum, ring-puckering vibration and ab initio calculations on tetrahydrothiophene

The rotational spectra of tetrahydrothiophene, c-C 4H 8S, in the ground state (including spectra of isotopic species) and several excited vibrational states have been reinvestigated in the centimeter and the millimeter wave range up to 300 GHz. Ab initio calculations were performed for structural an...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics 2001, Vol.263 (1), p.19-31
Main Authors: Margulès, Laurent, Eugenia Sanz, M, Kassi, Samir, Petitprez, Denis, Wlodarczak, Georges, López, Juan C, Boggs, James E
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The rotational spectra of tetrahydrothiophene, c-C 4H 8S, in the ground state (including spectra of isotopic species) and several excited vibrational states have been reinvestigated in the centimeter and the millimeter wave range up to 300 GHz. Ab initio calculations were performed for structural and conformational analysis, which confirm the experimental values. The low-lying vibrational states were analyzed within the pseudorotation description and from the pseudorotation dependence of the rotational constants the resulting potential energy function was determined.
ISSN:0301-0104
DOI:10.1016/S0301-0104(00)00352-9