The Influence of Isotopic Substitution on the Expansion Parameters of an Effective Dipole Moment in Molecules of XY2/XYZ Type

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Abstract

Abstract: Specific features of changes of molecular dipole characteristics upon isotopic substitution are discussed. On the basis of the operator perturbation theory and the group theory, analytic expressions are obtained for the first time for six expansion parameters of an effective dipole moment (ai µ1, ai µ4, ai µ5, ai µ9, ai µ12, and ai µ14) in the case of the nonsymmetric substitution XYZ ← XY2. The expressions that yield relationship between the equilibrium dipole moment and the first dipole moment derivatives of a “parent” molecule and an isotopically substituted molecule are obtained. For the example of the 32S16O2, 34S16O2, 32S18O2, and 32S16O18O molecules, the parameters of an effective dipole moment are numerically calculated.

Original languageEnglish
Pages (from-to)385-394
Number of pages10
JournalOptics and Spectroscopy
Volume127
Issue number3
DOIs
Publication statusPublished - 1 Sep 2019

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Dipole moment
dipole moments
Substitution reactions
substitutes
Molecules
expansion
molecules
Group theory
group theory
Mathematical operators
perturbation theory
dipoles
Derivatives
operators

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics

Cite this

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title = "The Influence of Isotopic Substitution on the Expansion Parameters of an Effective Dipole Moment in Molecules of XY2/XYZ Type",
abstract = "Abstract: Specific features of changes of molecular dipole characteristics upon isotopic substitution are discussed. On the basis of the operator perturbation theory and the group theory, analytic expressions are obtained for the first time for six expansion parameters of an effective dipole moment (ai µ1, ai µ4, ai µ5, ai µ9, ai µ12, and ai µ14) in the case of the nonsymmetric substitution XYZ ← XY2. The expressions that yield relationship between the equilibrium dipole moment and the first dipole moment derivatives of a “parent” molecule and an isotopically substituted molecule are obtained. For the example of the 32S16O2, 34S16O2, 32S18O2, and 32S16O18O molecules, the parameters of an effective dipole moment are numerically calculated.",
author = "Zyatkova, {A. G.} and Belova, {A. S.} and Gromova, {O. V.} and Bekhtereva, {E. S.}",
year = "2019",
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T1 - The Influence of Isotopic Substitution on the Expansion Parameters of an Effective Dipole Moment in Molecules of XY2/XYZ Type

AU - Zyatkova, A. G.

AU - Belova, A. S.

AU - Gromova, O. V.

AU - Bekhtereva, E. S.

PY - 2019/9/1

Y1 - 2019/9/1

N2 - Abstract: Specific features of changes of molecular dipole characteristics upon isotopic substitution are discussed. On the basis of the operator perturbation theory and the group theory, analytic expressions are obtained for the first time for six expansion parameters of an effective dipole moment (ai µ1, ai µ4, ai µ5, ai µ9, ai µ12, and ai µ14) in the case of the nonsymmetric substitution XYZ ← XY2. The expressions that yield relationship between the equilibrium dipole moment and the first dipole moment derivatives of a “parent” molecule and an isotopically substituted molecule are obtained. For the example of the 32S16O2, 34S16O2, 32S18O2, and 32S16O18O molecules, the parameters of an effective dipole moment are numerically calculated.

AB - Abstract: Specific features of changes of molecular dipole characteristics upon isotopic substitution are discussed. On the basis of the operator perturbation theory and the group theory, analytic expressions are obtained for the first time for six expansion parameters of an effective dipole moment (ai µ1, ai µ4, ai µ5, ai µ9, ai µ12, and ai µ14) in the case of the nonsymmetric substitution XYZ ← XY2. The expressions that yield relationship between the equilibrium dipole moment and the first dipole moment derivatives of a “parent” molecule and an isotopically substituted molecule are obtained. For the example of the 32S16O2, 34S16O2, 32S18O2, and 32S16O18O molecules, the parameters of an effective dipole moment are numerically calculated.

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