The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration-rotation interaction constants
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/296991
- author
- Wugt Larsen, René LU ; Pawlowski, F ; Hegelund, F ; Jorgensen, P ; Gauss, J and Nelander, Bengt LU
- organization
- publishing date
- 2003
- 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}}, }