Theoretical prediction of spectroscopic constants of 1-alkoxy radicals

G. Tarczay, Sandhya Gopalakrishnan, Terry A. Miller

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Spectroscopic constants for the conformers of the 1-alkoxy radicals were computed by ab initio and density functional methods. These parameters include ground and excited state rotational constants, harmonic frequencies, and Ã-X̃ and B̃-X̃ excitation energies. Elements of the electronic spin-molecular rotation tensor have also been predicted for the ground electronic state utilizing a simple transformation. The transformation employed the experimentally observed spin-rotation tensor of the ethoxy radical as a reference and the calculated rotational constants of the ethoxy radical and the investigated 1-alkoxy radicals. The predicted spectroscopic parameters are in good agreement with the experimental ones where available, and found to be useful parameters for assigning the rotationally resolved spectral bands to given conformers.

Original languageEnglish
Pages (from-to)276-290
Number of pages15
JournalJournal of Molecular Spectroscopy
Volume220
Issue number2
DOIs
Publication statusPublished - Aug 2003

Fingerprint

Tensors
Excitation energy
Electronic states
predictions
Excited states
Ground state
tensors
molecular rotation
spectral bands
electronics
excitation
harmonics
ground state
alkoxyl radical
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical prediction of spectroscopic constants of 1-alkoxy radicals. / Tarczay, G.; Gopalakrishnan, Sandhya; Miller, Terry A.

In: Journal of Molecular Spectroscopy, Vol. 220, No. 2, 08.2003, p. 276-290.

Research output: Contribution to journalArticle

Tarczay, G. ; Gopalakrishnan, Sandhya ; Miller, Terry A. / Theoretical prediction of spectroscopic constants of 1-alkoxy radicals. In: Journal of Molecular Spectroscopy. 2003 ; Vol. 220, No. 2. pp. 276-290.
@article{7eba4308518b40c69f0d51a00ade3bbc,
title = "Theoretical prediction of spectroscopic constants of 1-alkoxy radicals",
abstract = "Spectroscopic constants for the conformers of the 1-alkoxy radicals were computed by ab initio and density functional methods. These parameters include ground and excited state rotational constants, harmonic frequencies, and {\~A}-X̃ and B̃-X̃ excitation energies. Elements of the electronic spin-molecular rotation tensor have also been predicted for the ground electronic state utilizing a simple transformation. The transformation employed the experimentally observed spin-rotation tensor of the ethoxy radical as a reference and the calculated rotational constants of the ethoxy radical and the investigated 1-alkoxy radicals. The predicted spectroscopic parameters are in good agreement with the experimental ones where available, and found to be useful parameters for assigning the rotationally resolved spectral bands to given conformers.",
author = "G. Tarczay and Sandhya Gopalakrishnan and Miller, {Terry A.}",
year = "2003",
month = "8",
doi = "10.1016/S0022-2852(03)00131-0",
language = "English",
volume = "220",
pages = "276--290",
journal = "Journal of Molecular Spectroscopy",
issn = "0022-2852",
publisher = "Academic Press Inc.",
number = "2",

}

TY - JOUR

T1 - Theoretical prediction of spectroscopic constants of 1-alkoxy radicals

AU - Tarczay, G.

AU - Gopalakrishnan, Sandhya

AU - Miller, Terry A.

PY - 2003/8

Y1 - 2003/8

N2 - Spectroscopic constants for the conformers of the 1-alkoxy radicals were computed by ab initio and density functional methods. These parameters include ground and excited state rotational constants, harmonic frequencies, and Ã-X̃ and B̃-X̃ excitation energies. Elements of the electronic spin-molecular rotation tensor have also been predicted for the ground electronic state utilizing a simple transformation. The transformation employed the experimentally observed spin-rotation tensor of the ethoxy radical as a reference and the calculated rotational constants of the ethoxy radical and the investigated 1-alkoxy radicals. The predicted spectroscopic parameters are in good agreement with the experimental ones where available, and found to be useful parameters for assigning the rotationally resolved spectral bands to given conformers.

AB - Spectroscopic constants for the conformers of the 1-alkoxy radicals were computed by ab initio and density functional methods. These parameters include ground and excited state rotational constants, harmonic frequencies, and Ã-X̃ and B̃-X̃ excitation energies. Elements of the electronic spin-molecular rotation tensor have also been predicted for the ground electronic state utilizing a simple transformation. The transformation employed the experimentally observed spin-rotation tensor of the ethoxy radical as a reference and the calculated rotational constants of the ethoxy radical and the investigated 1-alkoxy radicals. The predicted spectroscopic parameters are in good agreement with the experimental ones where available, and found to be useful parameters for assigning the rotationally resolved spectral bands to given conformers.

UR - http://www.scopus.com/inward/record.url?scp=0042387721&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0042387721&partnerID=8YFLogxK

U2 - 10.1016/S0022-2852(03)00131-0

DO - 10.1016/S0022-2852(03)00131-0

M3 - Article

AN - SCOPUS:0042387721

VL - 220

SP - 276

EP - 290

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

SN - 0022-2852

IS - 2

ER -