The infrared spectrum of isothiazole in the range 600-1500 cm(-1), including a high-resolution study of the v(11)(A ') band at 818cm(-1) and the v(16)(A '') band at 727cm(-1), together with ab initio studies of the full spectrum
(2004) In Molecular Physics 102(14-15). p.1583-1595- Abstract
- The gas-phase high-resolution infrared spectrum of isothiazole in the range 600-1500 cm(-1) has been recorded, and revised band centres obtained for a number of vibrations. An analysis of the nu(11)(A') band at 818 cm(-1) and the nu(16)(A") band at 727cm(-1) has been performed, using the Watson Hamiltonian, A-reduction, IIIr representation. These were combined with previous microwave spectral data to provide combined analyses for rotational constants and quartic centrifugal distortion constants Delta(J), Delta(JK), Delta(K), delta(J) and delta(K). These extend the knowledge derived from previous microwave and IR spectral studies. The equilibrium structures and the derived harmonic frequencies were calculated by ab initio methods, using a... (More)
- The gas-phase high-resolution infrared spectrum of isothiazole in the range 600-1500 cm(-1) has been recorded, and revised band centres obtained for a number of vibrations. An analysis of the nu(11)(A') band at 818 cm(-1) and the nu(16)(A") band at 727cm(-1) has been performed, using the Watson Hamiltonian, A-reduction, IIIr representation. These were combined with previous microwave spectral data to provide combined analyses for rotational constants and quartic centrifugal distortion constants Delta(J), Delta(JK), Delta(K), delta(J) and delta(K). These extend the knowledge derived from previous microwave and IR spectral studies. The equilibrium structures and the derived harmonic frequencies were calculated by ab initio methods, using a variety of basis sets with MP2, MP4 and CCSD(T) methods, and a comparison of these with experimental data is discussed. At a pragmatic level, the closest correlation of the rotational constants with experiment is not obtained with the most sophisticated methodology. Similarly, the vibration frequencies and intensities also vary strongly with the procedure. In particular, we found that the cc-pVTZ + MP2 results probably provide the best numerical comparison with experimental IR data for this molecule. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/138914
- author
- Hegelund, F ; Larsen, Randy W. LU ; Aitken, R A ; Kraus, H ; Nicolaisen, F M and Palmer, M H
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Molecular Physics
- volume
- 102
- issue
- 14-15
- pages
- 1583 - 1595
- publisher
- Taylor & Francis
- external identifiers
-
- wos:000225105500009
- scopus:9144262695
- ISSN
- 1362-3028
- DOI
- 10.1080/00268970412331287052
- 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)
- id
- 0a760367-f490-44f1-b383-18741fbb404c (old id 138914)
- date added to LUP
- 2016-04-01 11:59:33
- date last changed
- 2022-01-26 21:17:14
@article{0a760367-f490-44f1-b383-18741fbb404c,
abstract = {{The gas-phase high-resolution infrared spectrum of isothiazole in the range 600-1500 cm(-1) has been recorded, and revised band centres obtained for a number of vibrations. An analysis of the nu(11)(A') band at 818 cm(-1) and the nu(16)(A") band at 727cm(-1) has been performed, using the Watson Hamiltonian, A-reduction, IIIr representation. These were combined with previous microwave spectral data to provide combined analyses for rotational constants and quartic centrifugal distortion constants Delta(J), Delta(JK), Delta(K), delta(J) and delta(K). These extend the knowledge derived from previous microwave and IR spectral studies. The equilibrium structures and the derived harmonic frequencies were calculated by ab initio methods, using a variety of basis sets with MP2, MP4 and CCSD(T) methods, and a comparison of these with experimental data is discussed. At a pragmatic level, the closest correlation of the rotational constants with experiment is not obtained with the most sophisticated methodology. Similarly, the vibration frequencies and intensities also vary strongly with the procedure. In particular, we found that the cc-pVTZ + MP2 results probably provide the best numerical comparison with experimental IR data for this molecule.}},
author = {{Hegelund, F and Larsen, Randy W. and Aitken, R A and Kraus, H and Nicolaisen, F M and Palmer, M H}},
issn = {{1362-3028}},
language = {{eng}},
number = {{14-15}},
pages = {{1583--1595}},
publisher = {{Taylor & Francis}},
series = {{Molecular Physics}},
title = {{The infrared spectrum of isothiazole in the range 600-1500 cm(-1), including a high-resolution study of the v(11)(A ') band at 818cm(-1) and the v(16)(A '') band at 727cm(-1), together with ab initio studies of the full spectrum}},
url = {{http://dx.doi.org/10.1080/00268970412331287052}},
doi = {{10.1080/00268970412331287052}},
volume = {{102}},
year = {{2004}},
}