The structure and molecular properties of the acetylene-HCN complex as determined from the rotational spectra

P. D. Aldrich; S. G. Kukolich; E. J. Campbell

doi:10.1063/1.445175

The structure and molecular properties of the acetylene-HCN complex as determined from the rotational spectra

P. D. Aldrich, S. G. Kukolich, E. J. Campbell

Chemistry and Biochemistry

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Abstract

The microwave spectra for four isotopic species of a complex formed between acetylene and HCN have been obtained using the pulsed, Fourier-transform method with gas pulsed into an evacuated Fabry-Perot cavity. The spectra indicate the complex to be a T-shaped near-prolate asymmetric rotor (κ=-0.993) in its ground vibrational state in which HCN lies on the C₂ symmetry axis with the hydrogen atom of HCN pointing to the middle of the triple bond of acetylene. The carbon atom of HCN is situated 3.656 Å from the acetylene center of mass. Nuclear quadrupole coupling constants for N are obtained for all four isotopes and deuterium quadrupole coupling constants are obtained for two isotopes. Various contributions to the electric field gradients at quadrupolar nuclei are discussed.

Original language	English (US)
Pages (from-to)	3521-3530
Number of pages	10
Journal	The Journal of chemical physics
Volume	78
Issue number	6
DOIs	https://doi.org/10.1063/1.445175
State	Published - 1983

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General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "The structure and molecular properties of the acetylene-HCN complex as determined from the rotational spectra",

abstract = "The microwave spectra for four isotopic species of a complex formed between acetylene and HCN have been obtained using the pulsed, Fourier-transform method with gas pulsed into an evacuated Fabry-Perot cavity. The spectra indicate the complex to be a T-shaped near-prolate asymmetric rotor (κ=-0.993) in its ground vibrational state in which HCN lies on the C2 symmetry axis with the hydrogen atom of HCN pointing to the middle of the triple bond of acetylene. The carbon atom of HCN is situated 3.656 {\AA} from the acetylene center of mass. Nuclear quadrupole coupling constants for N are obtained for all four isotopes and deuterium quadrupole coupling constants are obtained for two isotopes. Various contributions to the electric field gradients at quadrupolar nuclei are discussed.",

author = "Aldrich, {P. D.} and Kukolich, {S. G.} and Campbell, {E. J.}",

year = "1983",

doi = "10.1063/1.445175",

language = "English (US)",

volume = "78",

pages = "3521--3530",

journal = "The Journal of chemical physics",

issn = "0021-9606",

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TY - JOUR

T1 - The structure and molecular properties of the acetylene-HCN complex as determined from the rotational spectra

AU - Aldrich, P. D.

AU - Kukolich, S. G.

AU - Campbell, E. J.

PY - 1983

Y1 - 1983

N2 - The microwave spectra for four isotopic species of a complex formed between acetylene and HCN have been obtained using the pulsed, Fourier-transform method with gas pulsed into an evacuated Fabry-Perot cavity. The spectra indicate the complex to be a T-shaped near-prolate asymmetric rotor (κ=-0.993) in its ground vibrational state in which HCN lies on the C2 symmetry axis with the hydrogen atom of HCN pointing to the middle of the triple bond of acetylene. The carbon atom of HCN is situated 3.656 Å from the acetylene center of mass. Nuclear quadrupole coupling constants for N are obtained for all four isotopes and deuterium quadrupole coupling constants are obtained for two isotopes. Various contributions to the electric field gradients at quadrupolar nuclei are discussed.

AB - The microwave spectra for four isotopic species of a complex formed between acetylene and HCN have been obtained using the pulsed, Fourier-transform method with gas pulsed into an evacuated Fabry-Perot cavity. The spectra indicate the complex to be a T-shaped near-prolate asymmetric rotor (κ=-0.993) in its ground vibrational state in which HCN lies on the C2 symmetry axis with the hydrogen atom of HCN pointing to the middle of the triple bond of acetylene. The carbon atom of HCN is situated 3.656 Å from the acetylene center of mass. Nuclear quadrupole coupling constants for N are obtained for all four isotopes and deuterium quadrupole coupling constants are obtained for two isotopes. Various contributions to the electric field gradients at quadrupolar nuclei are discussed.

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DO - 10.1063/1.445175

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JO - The Journal of chemical physics

JF - The Journal of chemical physics

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ER -

The structure and molecular properties of the acetylene-HCN complex as determined from the rotational spectra

Abstract

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