Forskning ved Københavns Universitet - Københavns Universitet

Forside

Rotational spectra of isotopic di-thioformic acids with a structure of trans HCSSH. Ab initio estimates of cis/trans structures, energies, dipole moments, and torsional barrier

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Microwave transitions (18.6-40 GHz) of ground-level trans HC34S32SH, HC32S34SH, HC32S32S2H and of cis HC32S32S2H have been observed and assigned. Rotational and distortion constants have been calculated. These data with earlier data for trans/cis HC32S32SH are not sufficient to fix an rs or r0 structure for trans HCSSH. Instead, an "iterative" structure of trans HCSSH has been derived making full use of all data obtained for isotopic trans species. An ab initio estimate of the geometry of trans HCSSH agrees with the iterative structure within expectation. This also holds for the calculated energy difference ε{lunate}(cis) - ε{lunate}(trans) and for calculated dipole moment components μa along the a axis of least moment of inertia.

OriginalsprogEngelsk
TidsskriftJournal of Molecular Spectroscopy
Vol/bind75
Udgave nummer1
Sider (fra-til)134-143
Antal sider10
ISSN0022-2852
DOI
StatusUdgivet - 1 jan. 1979

ID: 214010908