Infrared spectra of nitrosyl cyanide and 8 isotopically substituted species. A general harmonic force field determined from experimental data and ab initio calculations

Børge Bak; Flemming M. Nicolaisen; Ole J. Nielsen; Steen Skaarup

doi:10.1016/0022-2860(79)80265-3

Infrared spectra of nitrosyl cyanide and 8 isotopically substituted species. A general harmonic force field determined from experimental data and ab initio calculations

Børge Bak^*, Flemming M. Nicolaisen, Ole J. Nielsen, Steen Skaarup

^*Corresponding author for this work

32 Citations (Scopus)

Abstract

Infrared gas phase spectra of ONCN, ONC¹⁵N, ON¹³CN, O¹⁵NCN, ¹⁸ONCN, O¹⁵NC¹⁵N, O¹⁵N¹³CN, ¹⁸ONC¹⁵N and ¹⁸ON¹³CN have been recorded. A general harmonic force field (with six constraints) has been derived based on the assigned fundamental vibration frequencies and checked by calculation of experimental values for centrifugal distortion constants, a Coriolis coupling constant and the inertial defect. The harmonic force field of a fully optimized structure of ONCN as found by the Pulay force method is reported and compared to the experimental force field. No essential disagreements were found.

Original language	English
Journal	Journal of Molecular Structure: THEOCHEM
Volume	51
Issue number	C
Pages (from-to)	17-26
Number of pages	10
ISSN	0166-1280
DOIs	https://doi.org/10.1016/0022-2860(79)80265-3
Publication status	Published - 1 Jan 1979

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10.1016/0022-2860(79)80265-3

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Infrared spectra of nitrosyl cyanide and 8 isotopically substituted species. A general harmonic force field determined from experimental data and ab initio calculations. / Bak, Børge; Nicolaisen, Flemming M.; Nielsen, Ole J. et al.

In: Journal of Molecular Structure: THEOCHEM, Vol. 51, No. C, 01.01.1979, p. 17-26.

Research output: Contribution to journal › Journal article › Research › peer-review

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title = "Infrared spectra of nitrosyl cyanide and 8 isotopically substituted species. A general harmonic force field determined from experimental data and ab initio calculations",

abstract = "Infrared gas phase spectra of ONCN, ONC15N, ON13CN, O15NCN, 18ONCN, O15NC15N, O15N13CN, 18ONC15N and 18ON13CN have been recorded. A general harmonic force field (with six constraints) has been derived based on the assigned fundamental vibration frequencies and checked by calculation of experimental values for centrifugal distortion constants, a Coriolis coupling constant and the inertial defect. The harmonic force field of a fully optimized structure of ONCN as found by the Pulay force method is reported and compared to the experimental force field. No essential disagreements were found.",

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AU - Bak, Børge

AU - Nicolaisen, Flemming M.

AU - Nielsen, Ole J.

AU - Skaarup, Steen

PY - 1979/1/1

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N2 - Infrared gas phase spectra of ONCN, ONC15N, ON13CN, O15NCN, 18ONCN, O15NC15N, O15N13CN, 18ONC15N and 18ON13CN have been recorded. A general harmonic force field (with six constraints) has been derived based on the assigned fundamental vibration frequencies and checked by calculation of experimental values for centrifugal distortion constants, a Coriolis coupling constant and the inertial defect. The harmonic force field of a fully optimized structure of ONCN as found by the Pulay force method is reported and compared to the experimental force field. No essential disagreements were found.

AB - Infrared gas phase spectra of ONCN, ONC15N, ON13CN, O15NCN, 18ONCN, O15NC15N, O15N13CN, 18ONC15N and 18ON13CN have been recorded. A general harmonic force field (with six constraints) has been derived based on the assigned fundamental vibration frequencies and checked by calculation of experimental values for centrifugal distortion constants, a Coriolis coupling constant and the inertial defect. The harmonic force field of a fully optimized structure of ONCN as found by the Pulay force method is reported and compared to the experimental force field. No essential disagreements were found.

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Infrared spectra of nitrosyl cyanide and 8 isotopically substituted species. A general harmonic force field determined from experimental data and ab initio calculations

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