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The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration-rotation interaction constants

Wugt Larsen, René LU ; Pawlowski, F ; Hegelund, F ; Jorgensen, P ; Gauss, J and Nelander, Bengt LU (2003) In Physical Chemistry Chemical Physics 5(22). p.5031-5037
Abstract
A total of six high-resolution FT-IR spectra for trans-glyoxal-d(2), trans-glyoxal-d(1) and trans-glyoxal-C-13(2) were recorded with a resolution ranging from 0.003 to 0.004 cm(-1). By means of a simultaneous ground state combination difference analysis for each of these isotopologues using the Watson Hamiltonian in A-reduction and I-r-representation the ground state rotational constants are obtained. An empirical equilibrium structure is determined for trans-glyoxal using these experimental ground state rotational constants and vibration - rotation interaction constants calculated at the CCSD(T)/cc-pVTZ level of theory. The least-squares fit yields the following structural parameters for trans-glyoxal: r(e)(C-C) = 1.51453(38) Angstrom,... (More)
A total of six high-resolution FT-IR spectra for trans-glyoxal-d(2), trans-glyoxal-d(1) and trans-glyoxal-C-13(2) were recorded with a resolution ranging from 0.003 to 0.004 cm(-1). By means of a simultaneous ground state combination difference analysis for each of these isotopologues using the Watson Hamiltonian in A-reduction and I-r-representation the ground state rotational constants are obtained. An empirical equilibrium structure is determined for trans-glyoxal using these experimental ground state rotational constants and vibration - rotation interaction constants calculated at the CCSD(T)/cc-pVTZ level of theory. The least-squares fit yields the following structural parameters for trans-glyoxal: r(e)(C-C) = 1.51453(38) Angstrom, r(e)(C-H) = 1.10071(26) Angstrom, re(C= O) = 1.20450(27) Angstrom, alpha(e)(CCH) = 115.251(24) degrees, and alpha(e)(HCO) = 123.472(19)degrees in excellent agreement with theoretical predictions at the CCSD(T)/cc-pVQZ level of theory. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
5
issue
22
pages
5031 - 5037
publisher
Royal Society of Chemistry
external identifiers
  • wos:000186257700007
  • scopus:0345306144
ISSN
1463-9084
DOI
10.1039/b310331e
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Max-laboratory (011012005)
id
81a7bf35-9dcf-4e72-8ab8-5bc6865f9a49 (old id 296991)
date added to LUP
2016-04-01 15:51:16
date last changed
2022-02-20 01:35:31
@article{81a7bf35-9dcf-4e72-8ab8-5bc6865f9a49,
  abstract     = {{A total of six high-resolution FT-IR spectra for trans-glyoxal-d(2), trans-glyoxal-d(1) and trans-glyoxal-C-13(2) were recorded with a resolution ranging from 0.003 to 0.004 cm(-1). By means of a simultaneous ground state combination difference analysis for each of these isotopologues using the Watson Hamiltonian in A-reduction and I-r-representation the ground state rotational constants are obtained. An empirical equilibrium structure is determined for trans-glyoxal using these experimental ground state rotational constants and vibration - rotation interaction constants calculated at the CCSD(T)/cc-pVTZ level of theory. The least-squares fit yields the following structural parameters for trans-glyoxal: r(e)(C-C) = 1.51453(38) Angstrom, r(e)(C-H) = 1.10071(26) Angstrom, re(C= O) = 1.20450(27) Angstrom, alpha(e)(CCH) = 115.251(24) degrees, and alpha(e)(HCO) = 123.472(19)degrees in excellent agreement with theoretical predictions at the CCSD(T)/cc-pVQZ level of theory.}},
  author       = {{Wugt Larsen, René and Pawlowski, F and Hegelund, F and Jorgensen, P and Gauss, J and Nelander, Bengt}},
  issn         = {{1463-9084}},
  language     = {{eng}},
  number       = {{22}},
  pages        = {{5031--5037}},
  publisher    = {{Royal Society of Chemistry}},
  series       = {{Physical Chemistry Chemical Physics}},
  title        = {{The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration-rotation interaction constants}},
  url          = {{http://dx.doi.org/10.1039/b310331e}},
  doi          = {{10.1039/b310331e}},
  volume       = {{5}},
  year         = {{2003}},
}