Fourth-order rotational corrections to the effective dipole moments of nonrigid asymmetric rotors

Abstract

An expression for the fourth-order rotational correction terms of the effective dipole moments of nonrigid asymmetric rotors has been derived using the method of contact transformation. The treatment takes into account the large-amplitude bending motion. The correction terms have been calculated for the different bending states of the H₂O molecule. A poor convergence of the rotational series for this molecule has been obtained and some different nonpolynomial forms for these series, obtained by different summation methods, have been proposed and tested.

Original language	English
Pages (from-to)	166-171
Number of pages	6
Journal	Journal of Molecular Spectroscopy
Volume	206
Issue number	2
DOIs	https://doi.org/10.1006/jmsp.2001.8306
Publication status	Published - 2001

Keywords

Convergence properties
Dipole moment
HO
Nonrigid asymmetric molecule
Rotational corrections

ASJC Scopus subject areas

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

Access to Document

10.1006/jmsp.2001.8306

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abstract = "An expression for the fourth-order rotational correction terms of the effective dipole moments of nonrigid asymmetric rotors has been derived using the method of contact transformation. The treatment takes into account the large-amplitude bending motion. The correction terms have been calculated for the different bending states of the H2O molecule. A poor convergence of the rotational series for this molecule has been obtained and some different nonpolynomial forms for these series, obtained by different summation methods, have been proposed and tested.",

keywords = "Convergence properties, Dipole moment, HO, Nonrigid asymmetric molecule, Rotational corrections",

author = "Starikov, {V. I.}",

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AB - An expression for the fourth-order rotational correction terms of the effective dipole moments of nonrigid asymmetric rotors has been derived using the method of contact transformation. The treatment takes into account the large-amplitude bending motion. The correction terms have been calculated for the different bending states of the H2O molecule. A poor convergence of the rotational series for this molecule has been obtained and some different nonpolynomial forms for these series, obtained by different summation methods, have been proposed and tested.

KW - Convergence properties

KW - Dipole moment

KW - HO

KW - Nonrigid asymmetric molecule

KW - Rotational corrections

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