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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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author
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
id
81a7bf35-9dcf-4e72-8ab8-5bc6865f9a49 (old id 296991)
date added to LUP
2007-09-16 11:28:37
date last changed
2018-10-03 10:11:49
@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},
  volume       = {5},
  year         = {2003},
}