Ab initio self-consistent-field study of the vibrational spectra for NO3 geometric isomers. 2. Isotopic shifts of sym-NO3

Vernon R. Morris; Subhash C. Bhatia; John H. Hall

doi:10.1021/j100176a032

Ab initio self-consistent-field study of the vibrational spectra for NO₃ geometric isomers. 2. Isotopic shifts of sym-NO₃

Vernon R. Morris, Subhash C. Bhatia, John H. Hall

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Abstract

Ab initio self-consistent-field results at the UHF/DZP level for the isotopic shifts of ¹⁵N- and ¹⁸O-substituted sym-NO₃ in D_3h, C_2v, and C_s, symmetries are presented. The calculated isotopic shifts for ¹⁵N-substituted sym-NO₃ in C_2v and C_s symmetry are in close agreement with the only observed isotopic shift. It is proposed that, in order to ascertain the equilibrium molecular symmetry for sym-NO₃, the isotopic experiments with ¹⁸O substitution be performed. Molecular constants and zero-point energies for the D_3h, C_2v, and C_s geometries are also reported.

Original language	English (US)
Pages (from-to)	9203-9208
Number of pages	6
Journal	Journal of physical chemistry
Volume	95
Issue number	23
DOIs	https://doi.org/10.1021/j100176a032
State	Published - 1991
Externally published	Yes

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Engineering(all)
Physical and Theoretical Chemistry

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title = "Ab initio self-consistent-field study of the vibrational spectra for NO3 geometric isomers. 2. Isotopic shifts of sym-NO3",

abstract = "Ab initio self-consistent-field results at the UHF/DZP level for the isotopic shifts of 15N- and 18O-substituted sym-NO3 in D3h, C2v, and Cs, symmetries are presented. The calculated isotopic shifts for 15N-substituted sym-NO3 in C2v and Cs symmetry are in close agreement with the only observed isotopic shift. It is proposed that, in order to ascertain the equilibrium molecular symmetry for sym-NO3, the isotopic experiments with 18O substitution be performed. Molecular constants and zero-point energies for the D3h, C2v, and Cs geometries are also reported.",

author = "Morris, {Vernon R.} and Bhatia, {Subhash C.} and Hall, {John H.}",

year = "1991",

doi = "10.1021/j100176a032",

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journal = "Journal of Physical Chemistry",

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T1 - Ab initio self-consistent-field study of the vibrational spectra for NO3 geometric isomers. 2. Isotopic shifts of sym-NO3

AU - Morris, Vernon R.

AU - Bhatia, Subhash C.

AU - Hall, John H.

PY - 1991

Y1 - 1991

N2 - Ab initio self-consistent-field results at the UHF/DZP level for the isotopic shifts of 15N- and 18O-substituted sym-NO3 in D3h, C2v, and Cs, symmetries are presented. The calculated isotopic shifts for 15N-substituted sym-NO3 in C2v and Cs symmetry are in close agreement with the only observed isotopic shift. It is proposed that, in order to ascertain the equilibrium molecular symmetry for sym-NO3, the isotopic experiments with 18O substitution be performed. Molecular constants and zero-point energies for the D3h, C2v, and Cs geometries are also reported.

AB - Ab initio self-consistent-field results at the UHF/DZP level for the isotopic shifts of 15N- and 18O-substituted sym-NO3 in D3h, C2v, and Cs, symmetries are presented. The calculated isotopic shifts for 15N-substituted sym-NO3 in C2v and Cs symmetry are in close agreement with the only observed isotopic shift. It is proposed that, in order to ascertain the equilibrium molecular symmetry for sym-NO3, the isotopic experiments with 18O substitution be performed. Molecular constants and zero-point energies for the D3h, C2v, and Cs geometries are also reported.

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Ab initio self-consistent-field study of the vibrational spectra for NO₃ geometric isomers. 2. Isotopic shifts of sym-NO₃

Abstract

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