On equilibrium structures of the water molecule

A. Császár, G. Czakó, T. Furtenbacher, Jonathan Tennyson, V. Szalay, Sergei V. Shirin, Nikolai F. Zobov, Oleg L. Polyansky

Research output: Contribution to journalArticle

110 Citations (Scopus)

Abstract

A high quality semiglobal adiabatic potential energy surface (PES) of the electronic ground state of water was analyzed. The expectation values of the ground vibrational state rotational constants of water isotopologs calculated using CVRQD PESs and atomic masses were found to be marginally deviating from the experimentally measured values. Small residual deviations were observed in effective rotational constants, which were due to centrifugal distortion, electronic and non-Born-Oppenheimer effects. The spectroscopic equilibrium structural parameters of H 2 16O, obtained from the experimental values of rotational constants were corrected empirically to obtain equilibrium rotational constants.

Original languageEnglish
Article number214305
JournalThe Journal of Chemical Physics
Volume122
Issue number21
DOIs
Publication statusPublished - Jun 1 2005

Fingerprint

Potential energy surfaces
Molecules
Water
Ground state
water
molecules
atomic weights
electronics
vibrational states
potential energy
deviation
ground state

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

On equilibrium structures of the water molecule. / Császár, A.; Czakó, G.; Furtenbacher, T.; Tennyson, Jonathan; Szalay, V.; Shirin, Sergei V.; Zobov, Nikolai F.; Polyansky, Oleg L.

In: The Journal of Chemical Physics, Vol. 122, No. 21, 214305, 01.06.2005.

Research output: Contribution to journalArticle

Császár, A. ; Czakó, G. ; Furtenbacher, T. ; Tennyson, Jonathan ; Szalay, V. ; Shirin, Sergei V. ; Zobov, Nikolai F. ; Polyansky, Oleg L. / On equilibrium structures of the water molecule. In: The Journal of Chemical Physics. 2005 ; Vol. 122, No. 21.
@article{249f827a00a44b51a5222d214e22a5aa,
title = "On equilibrium structures of the water molecule",
abstract = "A high quality semiglobal adiabatic potential energy surface (PES) of the electronic ground state of water was analyzed. The expectation values of the ground vibrational state rotational constants of water isotopologs calculated using CVRQD PESs and atomic masses were found to be marginally deviating from the experimentally measured values. Small residual deviations were observed in effective rotational constants, which were due to centrifugal distortion, electronic and non-Born-Oppenheimer effects. The spectroscopic equilibrium structural parameters of H 2 16O, obtained from the experimental values of rotational constants were corrected empirically to obtain equilibrium rotational constants.",
author = "A. Cs{\'a}sz{\'a}r and G. Czak{\'o} and T. Furtenbacher and Jonathan Tennyson and V. Szalay and Shirin, {Sergei V.} and Zobov, {Nikolai F.} and Polyansky, {Oleg L.}",
year = "2005",
month = "6",
day = "1",
doi = "10.1063/1.1924506",
language = "English",
volume = "122",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "21",

}

TY - JOUR

T1 - On equilibrium structures of the water molecule

AU - Császár, A.

AU - Czakó, G.

AU - Furtenbacher, T.

AU - Tennyson, Jonathan

AU - Szalay, V.

AU - Shirin, Sergei V.

AU - Zobov, Nikolai F.

AU - Polyansky, Oleg L.

PY - 2005/6/1

Y1 - 2005/6/1

N2 - A high quality semiglobal adiabatic potential energy surface (PES) of the electronic ground state of water was analyzed. The expectation values of the ground vibrational state rotational constants of water isotopologs calculated using CVRQD PESs and atomic masses were found to be marginally deviating from the experimentally measured values. Small residual deviations were observed in effective rotational constants, which were due to centrifugal distortion, electronic and non-Born-Oppenheimer effects. The spectroscopic equilibrium structural parameters of H 2 16O, obtained from the experimental values of rotational constants were corrected empirically to obtain equilibrium rotational constants.

AB - A high quality semiglobal adiabatic potential energy surface (PES) of the electronic ground state of water was analyzed. The expectation values of the ground vibrational state rotational constants of water isotopologs calculated using CVRQD PESs and atomic masses were found to be marginally deviating from the experimentally measured values. Small residual deviations were observed in effective rotational constants, which were due to centrifugal distortion, electronic and non-Born-Oppenheimer effects. The spectroscopic equilibrium structural parameters of H 2 16O, obtained from the experimental values of rotational constants were corrected empirically to obtain equilibrium rotational constants.

UR - http://www.scopus.com/inward/record.url?scp=21244458031&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=21244458031&partnerID=8YFLogxK

U2 - 10.1063/1.1924506

DO - 10.1063/1.1924506

M3 - Article

VL - 122

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 21

M1 - 214305

ER -