A high-resolution infrared study of five bands of 1,2,5-thiadiazole in the range 750–1250 cm–1 together with ab initio and DFT studies

F Hegelund; R Wugt Larsen; Robert Alan Aitken; MH Palmer

doi:10.1016/j.jms.2005.07.005

A high-resolution infrared study of five bands of 1,2,5-thiadiazole in the range 750–1250 cm^–1 together with ab initio and DFT studies

F Hegelund, R Wugt Larsen, Robert Alan Aitken, MH Palmer

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Abstract

The Fourier transform gas-phase IR spectrum of 1,2,5-thiadiazole, C2H2N2S, has been recorded with a resolution of ca. 0.003 cm(-1) in the wavenumber region 750-1250 cm(-1). Five fundamental bands in this region, nu(4)(A(1)), nu(5)(A(1)), nu(11)(B-1), nu(13)(B-1), and nu(14)(B-2), have been analysed by the Watson Hamiltonian model to yield ground-state rotational and quartic centrifugal distortion constants as well as upper-state spectroscopic constants. A global perturbation of the nu(4) level is explained by Fermi resonance with the 2v(15) level which has been located from its resonance effect. Rotational constants, harmonic and anharmonic frequencies have been calculated using a cc-pVTZ basis, at the MP2 and B3LYP methodology levels, and compared with the experimental data. (c) 2005 Elsevier Inc. All rights reserved.

Original language	English
Pages (from-to)	256-268
Number of pages	13
Journal	Journal of Molecular Spectroscopy
Volume	233
DOIs	https://doi.org/10.1016/j.jms.2005.07.005
Publication status	Published - Oct 2005

Keywords

1,2,5-thiadiazole
infrared spectrum
rotational constants
vibrational frequencies
harmonic and anharmonic frequencies
CORRELATED MOLECULAR CALCULATIONS
GAUSSIAN-BASIS SETS
ROTATION SPECTRA
V(16)(A'') BAND
FULL SPECTRUM
ENERGY
1,2,5-OXADIAZOLE
ALGORITHMS
STANDARDS

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10.1016/j.jms.2005.07.005

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@article{d8618892f90b4510952dbf2424c30a7e,

title = "A high-resolution infrared study of five bands of 1,2,5-thiadiazole in the range 750–1250 cm–1 together with ab initio and DFT studies",

abstract = "The Fourier transform gas-phase IR spectrum of 1,2,5-thiadiazole, C2H2N2S, has been recorded with a resolution of ca. 0.003 cm(-1) in the wavenumber region 750-1250 cm(-1). Five fundamental bands in this region, nu(4)(A(1)), nu(5)(A(1)), nu(11)(B-1), nu(13)(B-1), and nu(14)(B-2), have been analysed by the Watson Hamiltonian model to yield ground-state rotational and quartic centrifugal distortion constants as well as upper-state spectroscopic constants. A global perturbation of the nu(4) level is explained by Fermi resonance with the 2v(15) level which has been located from its resonance effect. Rotational constants, harmonic and anharmonic frequencies have been calculated using a cc-pVTZ basis, at the MP2 and B3LYP methodology levels, and compared with the experimental data. (c) 2005 Elsevier Inc. All rights reserved.",

keywords = "1,2,5-thiadiazole, infrared spectrum, rotational constants, vibrational frequencies, harmonic and anharmonic frequencies, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, ROTATION SPECTRA, V(16)(A'') BAND, FULL SPECTRUM, ENERGY, 1,2,5-OXADIAZOLE, ALGORITHMS, STANDARDS",

author = "F Hegelund and {Wugt Larsen}, R and Aitken, {Robert Alan} and MH Palmer",

year = "2005",

month = oct,

doi = "10.1016/j.jms.2005.07.005",

language = "English",

volume = "233",

pages = "256--268",

journal = "Journal of Molecular Spectroscopy",

issn = "0022-2852",

publisher = "Academic Press/Elsevier ",

}

TY - JOUR

T1 - A high-resolution infrared study of five bands of 1,2,5-thiadiazole in the range 750–1250 cm–1 together with ab initio and DFT studies

AU - Hegelund, F

AU - Wugt Larsen, R

AU - Aitken, Robert Alan

AU - Palmer, MH

PY - 2005/10

Y1 - 2005/10

N2 - The Fourier transform gas-phase IR spectrum of 1,2,5-thiadiazole, C2H2N2S, has been recorded with a resolution of ca. 0.003 cm(-1) in the wavenumber region 750-1250 cm(-1). Five fundamental bands in this region, nu(4)(A(1)), nu(5)(A(1)), nu(11)(B-1), nu(13)(B-1), and nu(14)(B-2), have been analysed by the Watson Hamiltonian model to yield ground-state rotational and quartic centrifugal distortion constants as well as upper-state spectroscopic constants. A global perturbation of the nu(4) level is explained by Fermi resonance with the 2v(15) level which has been located from its resonance effect. Rotational constants, harmonic and anharmonic frequencies have been calculated using a cc-pVTZ basis, at the MP2 and B3LYP methodology levels, and compared with the experimental data. (c) 2005 Elsevier Inc. All rights reserved.

AB - The Fourier transform gas-phase IR spectrum of 1,2,5-thiadiazole, C2H2N2S, has been recorded with a resolution of ca. 0.003 cm(-1) in the wavenumber region 750-1250 cm(-1). Five fundamental bands in this region, nu(4)(A(1)), nu(5)(A(1)), nu(11)(B-1), nu(13)(B-1), and nu(14)(B-2), have been analysed by the Watson Hamiltonian model to yield ground-state rotational and quartic centrifugal distortion constants as well as upper-state spectroscopic constants. A global perturbation of the nu(4) level is explained by Fermi resonance with the 2v(15) level which has been located from its resonance effect. Rotational constants, harmonic and anharmonic frequencies have been calculated using a cc-pVTZ basis, at the MP2 and B3LYP methodology levels, and compared with the experimental data. (c) 2005 Elsevier Inc. All rights reserved.

KW - 1,2,5-thiadiazole

KW - infrared spectrum

KW - rotational constants

KW - vibrational frequencies

KW - harmonic and anharmonic frequencies

KW - CORRELATED MOLECULAR CALCULATIONS

KW - GAUSSIAN-BASIS SETS

KW - ROTATION SPECTRA

KW - V(16)(A'') BAND

KW - FULL SPECTRUM

KW - ENERGY

KW - 1,2,5-OXADIAZOLE

KW - ALGORITHMS

KW - STANDARDS

UR - http://www.scopus.com/inward/record.url?scp=25144518629&partnerID=8YFLogxK

U2 - 10.1016/j.jms.2005.07.005

DO - 10.1016/j.jms.2005.07.005

M3 - Article

SN - 0022-2852

VL - 233

SP - 256

EP - 268

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

ER -

A high-resolution infrared study of five bands of 1,2,5-thiadiazole in the range 750–1250 cm^–1 together with ab initio and DFT studies

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