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

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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. / Bak, B.; Nielsen, O.; Svanholt, H.; Christiansen, J. J.

I: Journal of Molecular Spectroscopy, Bind 75, Nr. 1, 01.01.1979, s. 134-143.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Bak, B, Nielsen, O, Svanholt, H & Christiansen, JJ 1979, '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', Journal of Molecular Spectroscopy, bind 75, nr. 1, s. 134-143. https://doi.org/10.1016/0022-2852(79)90154-1

APA

Bak, B., Nielsen, O., Svanholt, H., & Christiansen, J. J. (1979). 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. Journal of Molecular Spectroscopy, 75(1), 134-143. https://doi.org/10.1016/0022-2852(79)90154-1

Vancouver

Bak B, Nielsen O, Svanholt H, Christiansen JJ. 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. Journal of Molecular Spectroscopy. 1979 jan. 1;75(1):134-143. https://doi.org/10.1016/0022-2852(79)90154-1

Author

Bak, B. ; Nielsen, O. ; Svanholt, H. ; Christiansen, J. J. / 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. I: Journal of Molecular Spectroscopy. 1979 ; Bind 75, Nr. 1. s. 134-143.

Bibtex

@article{c97d8506c8194f7785b7d677acfc35d5,
title = "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",
abstract = "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.",
author = "B. Bak and O. Nielsen and H. Svanholt and Christiansen, {J. J.}",
year = "1979",
month = jan,
day = "1",
doi = "10.1016/0022-2852(79)90154-1",
language = "English",
volume = "75",
pages = "134--143",
journal = "Journal of Molecular Spectroscopy",
issn = "0022-2852",
publisher = "Academic Press",
number = "1",

}

RIS

TY - JOUR

T1 - 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

AU - Bak, B.

AU - Nielsen, O.

AU - Svanholt, H.

AU - Christiansen, J. J.

PY - 1979/1/1

Y1 - 1979/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0006250525&partnerID=8YFLogxK

U2 - 10.1016/0022-2852(79)90154-1

DO - 10.1016/0022-2852(79)90154-1

M3 - Journal article

AN - SCOPUS:0006250525

VL - 75

SP - 134

EP - 143

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

SN - 0022-2852

IS - 1

ER -

ID: 214010908