Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water

Sergei V. Shirin, Oleg L. Polyansky, Nikolai F. Zobov, Roman I. Ovsyannikov, A. Császár, Jonathan Tennyson

Research output: Article

47 Citations (Scopus)

Abstract

Adiabatic potential energy surfaces (PESs) for three major isotopologues of water, H216O, H217O, and H218O, are constructed by fitting to observed vibration-rotation energy levels of the system using the nuclear motion program DVR3D employing an exact kinetic energy operator. Extensive tests show that the mass-dependent ab initio surfaces due to Polyansky et al. [O.L. Polyansky, A.G. Császár, S.V. Shirin, N.F. Zobov, P. Barletta, J. Tennyson, D.W. Schwenke, P.J. Knowles, Science 299 (2003) 539-542.] provide an excellent starting point for the fits. The refinements are performed using a mass-independent morphing function, which smoothly distorts the original adiabatic ab initio PESs. The best overall fit is based on 1788 experimental energy levels with the rotational quantum number J = 0, 2, and 5. It reproduces these levels with a standard deviation of 0.079 cm-1 and gives, when explicit allowance is made for nonadiabatic rotational effects, excellent predictions for levels up to J = 40. Theoretical linelists for all three isotopologues of water involved in the PES construction were calculated up to 26 000 cm-1 with energy levels up to J = 10. These linelists should make an excellent starting point for spectroscopic modelling and analysis.

Original languageEnglish
Pages (from-to)216-223
Number of pages8
JournalJournal of Molecular Spectroscopy
Volume236
Issue number2
DOIs
Publication statusPublished - ápr. 2006

Fingerprint

Potential energy surfaces
Electron energy levels
potential energy
Water
energy levels
water
Kinetic energy
allowances
quantum numbers
standard deviation
kinetic energy
operators
vibration
predictions

ASJC Scopus subject areas

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

Cite this

Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water. / Shirin, Sergei V.; Polyansky, Oleg L.; Zobov, Nikolai F.; Ovsyannikov, Roman I.; Császár, A.; Tennyson, Jonathan.

In: Journal of Molecular Spectroscopy, Vol. 236, No. 2, 04.2006, p. 216-223.

Research output: Article

Shirin, Sergei V. ; Polyansky, Oleg L. ; Zobov, Nikolai F. ; Ovsyannikov, Roman I. ; Császár, A. ; Tennyson, Jonathan. / Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water. In: Journal of Molecular Spectroscopy. 2006 ; Vol. 236, No. 2. pp. 216-223.
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AU - Császár, A.

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AB - Adiabatic potential energy surfaces (PESs) for three major isotopologues of water, H216O, H217O, and H218O, are constructed by fitting to observed vibration-rotation energy levels of the system using the nuclear motion program DVR3D employing an exact kinetic energy operator. Extensive tests show that the mass-dependent ab initio surfaces due to Polyansky et al. [O.L. Polyansky, A.G. Császár, S.V. Shirin, N.F. Zobov, P. Barletta, J. Tennyson, D.W. Schwenke, P.J. Knowles, Science 299 (2003) 539-542.] provide an excellent starting point for the fits. The refinements are performed using a mass-independent morphing function, which smoothly distorts the original adiabatic ab initio PESs. The best overall fit is based on 1788 experimental energy levels with the rotational quantum number J = 0, 2, and 5. It reproduces these levels with a standard deviation of 0.079 cm-1 and gives, when explicit allowance is made for nonadiabatic rotational effects, excellent predictions for levels up to J = 40. Theoretical linelists for all three isotopologues of water involved in the PES construction were calculated up to 26 000 cm-1 with energy levels up to J = 10. These linelists should make an excellent starting point for spectroscopic modelling and analysis.

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