The spectroscopic parameters of sodium cyanide, NaCN (X 1A′), revisited

Holger S.P. Müller; D. T. Halfen; L. M. Ziurys

doi:10.1016/j.jms.2011.12.005

The spectroscopic parameters of sodium cyanide, NaCN (X ¹A′), revisited

Holger S.P. Müller, D. T. Halfen, L. M. Ziurys

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

8 Scopus citations

Abstract

The study of the rotational spectrum of NaCN (X ¹A′) has recently been extended in frequency and in quantum numbers. Difficulties have been encountered in fitting the transition frequencies within experimental uncertainties. Various trial fits traced the difficulties to the incomplete diagonalization of the Hamiltonian. Employing fewer spectroscopic parameters than before, the transition frequencies could be reproduced within experimental uncertainties on average. Predictions of a-type R-branch transitions with K _a ≤ 7 up to 570 GHz should be reliable to better than 1 MHz. In addition, modified spectroscopic parameters have been derived for the ¹³C isotopic species of NaCN.

Original language	English (US)
Pages (from-to)	23-26
Number of pages	4
Journal	Journal of Molecular Spectroscopy
Volume	272
Issue number	1
DOIs	https://doi.org/10.1016/j.jms.2011.12.005
State	Published - Feb 2012

Keywords

Centrifugal distortion
Circumstellar molecule
Hamiltonian diagonalization
Rotational spectroscopy

ASJC Scopus subject areas

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

Access to Document

10.1016/j.jms.2011.12.005

Cite this

@article{46eeb03f73604848a89c44dc624ee908,

title = "The spectroscopic parameters of sodium cyanide, NaCN (X 1A′), revisited",

abstract = "The study of the rotational spectrum of NaCN (X 1A′) has recently been extended in frequency and in quantum numbers. Difficulties have been encountered in fitting the transition frequencies within experimental uncertainties. Various trial fits traced the difficulties to the incomplete diagonalization of the Hamiltonian. Employing fewer spectroscopic parameters than before, the transition frequencies could be reproduced within experimental uncertainties on average. Predictions of a-type R-branch transitions with K a ≤ 7 up to 570 GHz should be reliable to better than 1 MHz. In addition, modified spectroscopic parameters have been derived for the 13C isotopic species of NaCN.",

keywords = "Centrifugal distortion, Circumstellar molecule, Hamiltonian diagonalization, Rotational spectroscopy",

author = "M{\"u}ller, {Holger S.P.} and Halfen, {D. T.} and Ziurys, {L. M.}",

note = "Funding Information: H.S.P.M. is very grateful to the Bundesministerium f{\"u}r Bildung und Forschung (BMBF) for financial support aimed at maintaining the Cologne Database for Molecular Spectroscopy, CDMS. This support has been administered by the Deutsches Zentrum f{\"u}r Luft- und Raumfahrt (DLR). L.M.Z. acknowledges support from NSF Grant AST-09-06534 . ",

year = "2012",

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doi = "10.1016/j.jms.2011.12.005",

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AU - Müller, Holger S.P.

AU - Halfen, D. T.

AU - Ziurys, L. M.

N1 - Funding Information: H.S.P.M. is very grateful to the Bundesministerium für Bildung und Forschung (BMBF) for financial support aimed at maintaining the Cologne Database for Molecular Spectroscopy, CDMS. This support has been administered by the Deutsches Zentrum für Luft- und Raumfahrt (DLR). L.M.Z. acknowledges support from NSF Grant AST-09-06534 .

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AB - The study of the rotational spectrum of NaCN (X 1A′) has recently been extended in frequency and in quantum numbers. Difficulties have been encountered in fitting the transition frequencies within experimental uncertainties. Various trial fits traced the difficulties to the incomplete diagonalization of the Hamiltonian. Employing fewer spectroscopic parameters than before, the transition frequencies could be reproduced within experimental uncertainties on average. Predictions of a-type R-branch transitions with K a ≤ 7 up to 570 GHz should be reliable to better than 1 MHz. In addition, modified spectroscopic parameters have been derived for the 13C isotopic species of NaCN.

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KW - Rotational spectroscopy

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