The rotational spectrum and derived structure of 1,2,3-triazine

Leonora Morina; R. Alan Aitken; Michael H.  Palmer; Dines Christen

doi:10.1016/j.jms.2018.11.012

The rotational spectrum and derived structure of 1,2,3-triazine

Leonora Morina, R. Alan Aitken, Michael H. Palmer, Dines Christen

Research output: Contribution to journal › Article › peer-review

Abstract

The close similarity in patterns of bands in the microwave spectra of the isomeric 1,2,3- and 1,2,4-triazines has enabled assignment for the 1,2,3-isomer. Pure rotational transitions with J up to 65 were identified and fitted to a Watson-type Hamiltonian: A = 6334.157(14)., B = 6271.289(14), C = 3151.230(14). A and B thus show near degeneracy. Coupled cluster calculations which include both singles, doubles and selected triple excitations (CCSD(T)), give very close agreement with the spectral data. The theoretical structure which includes estimates of the ¹⁴N quadrupole coupling, not determined in the spectrum, is described.

Original language	English
Pages (from-to)	87-95
Number of pages	9
Journal	Journal of Molecular Spectroscopy
Volume	355
Issue number	1
Early online date	27 Nov 2018
DOIs	https://doi.org/10.1016/j.jms.2018.11.012
Publication status	Published - Jan 2019

Keywords

1,2,3-triazine
1,2,4-triazine
Fortrat diagram
Rotational constants
Stark spectroscopy
Structure
Ab initio calculations

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10.1016/j.jms.2018.11.012

Morina_JMS_rotationalspectrum_AAM
© 2018 Published by Elsevier Inc. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1016/j.jms.2018.11.012
Accepted author manuscript, 1.3 MBLicence: CC BY-NC-ND

Cite this

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title = "The rotational spectrum and derived structure of 1,2,3-triazine",

abstract = "The close similarity in patterns of bands in the microwave spectra of the isomeric 1,2,3- and 1,2,4-triazines has enabled assignment for the 1,2,3-isomer. Pure rotational transitions with J up to 65 were identified and fitted to a Watson-type Hamiltonian: A = 6334.157(14)., B = 6271.289(14), C = 3151.230(14). A and B thus show near degeneracy. Coupled cluster calculations which include both singles, doubles and selected triple excitations (CCSD(T)), give very close agreement with the spectral data. The theoretical structure which includes estimates of the 14N quadrupole coupling, not determined in the spectrum, is described.",

keywords = "1,2,3-triazine, 1,2,4-triazine, Fortrat diagram, Rotational constants, Stark spectroscopy, Structure, Ab initio calculations",

author = "Leonora Morina and Aitken, {R. Alan} and Palmer, {Michael H.} and Dines Christen",

year = "2019",

month = jan,

doi = "10.1016/j.jms.2018.11.012",

language = "English",

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journal = "Journal of Molecular Spectroscopy",

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TY - JOUR

T1 - The rotational spectrum and derived structure of 1,2,3-triazine

AU - Morina, Leonora

AU - Aitken, R. Alan

AU - Palmer, Michael H.

AU - Christen, Dines

PY - 2019/1

Y1 - 2019/1

N2 - The close similarity in patterns of bands in the microwave spectra of the isomeric 1,2,3- and 1,2,4-triazines has enabled assignment for the 1,2,3-isomer. Pure rotational transitions with J up to 65 were identified and fitted to a Watson-type Hamiltonian: A = 6334.157(14)., B = 6271.289(14), C = 3151.230(14). A and B thus show near degeneracy. Coupled cluster calculations which include both singles, doubles and selected triple excitations (CCSD(T)), give very close agreement with the spectral data. The theoretical structure which includes estimates of the 14N quadrupole coupling, not determined in the spectrum, is described.

AB - The close similarity in patterns of bands in the microwave spectra of the isomeric 1,2,3- and 1,2,4-triazines has enabled assignment for the 1,2,3-isomer. Pure rotational transitions with J up to 65 were identified and fitted to a Watson-type Hamiltonian: A = 6334.157(14)., B = 6271.289(14), C = 3151.230(14). A and B thus show near degeneracy. Coupled cluster calculations which include both singles, doubles and selected triple excitations (CCSD(T)), give very close agreement with the spectral data. The theoretical structure which includes estimates of the 14N quadrupole coupling, not determined in the spectrum, is described.

KW - 1,2,3-triazine

KW - 1,2,4-triazine

KW - Fortrat diagram

KW - Rotational constants

KW - Stark spectroscopy

KW - Structure

KW - Ab initio calculations

U2 - 10.1016/j.jms.2018.11.012

DO - 10.1016/j.jms.2018.11.012

M3 - Article

SN - 0022-2852

VL - 355

SP - 87

EP - 95

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

IS - 1

ER -

The rotational spectrum and derived structure of 1,2,3-triazine

Abstract

Keywords

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