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Title: Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone

Abstract

We report a highly correlated multireference configuration interaction calculation of the near-equilibrium potential energy surface of ozone using a large correlation consistent basis set. Three-dimensional analytical expressions are obtained for the potential energy and dipole moment functions using least-squares fits to ab initio points near the C{sub 2v} equilibrium geometry. Low-lying vibrational band origins of {sup 16}O{sub 3} and some of its isotopic variants are calculated using the ab initio potential energy function. The calculated fundamental frequencies for the symmetric stretching and bending vibrations are within about 3 cm{sup -1} of the observed values, while that for the antisymmetric stretch deviates from experiment by about 13 cm{sup -1}. The agreement with experiment can be significantly improved if the ab initio potential energy function is scaled in the antisymmetric stretching coordinate. Absolute infrared absorption intensities are also calculated using ab initio electric dipole moment functions and in good agreement with the available experimental data. (c) 2000 American Institute of Physics.

Authors:
 [1];  [1];  [2];  [3]
  1. Department of Chemistry and Albuquerque High Performance Computing Center, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
  2. Department of Chemistry, Washington State University, Richland, Washington 99352 (United States)
  3. (United States)
Publication Date:
OSTI Identifier:
20216295
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 112; Journal Issue: 19; Other Information: PBD: 15 May 2000; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; POTENTIAL ENERGY; DIPOLE MOMENTS; ELECTRONIC STRUCTURE; OZONE; GROUND STATES; CONFIGURATION INTERACTION; THEORETICAL DATA

Citation Formats

Xie, Daiqian, Guo, Hua, Peterson, Kirk A., and The Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352. Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone. United States: N. p., 2000. Web. doi:10.1063/1.481442.
Xie, Daiqian, Guo, Hua, Peterson, Kirk A., & The Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352. Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone. United States. doi:10.1063/1.481442.
Xie, Daiqian, Guo, Hua, Peterson, Kirk A., and The Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352. Mon . "Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone". United States. doi:10.1063/1.481442.
@article{osti_20216295,
title = {Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone},
author = {Xie, Daiqian and Guo, Hua and Peterson, Kirk A. and The Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352},
abstractNote = {We report a highly correlated multireference configuration interaction calculation of the near-equilibrium potential energy surface of ozone using a large correlation consistent basis set. Three-dimensional analytical expressions are obtained for the potential energy and dipole moment functions using least-squares fits to ab initio points near the C{sub 2v} equilibrium geometry. Low-lying vibrational band origins of {sup 16}O{sub 3} and some of its isotopic variants are calculated using the ab initio potential energy function. The calculated fundamental frequencies for the symmetric stretching and bending vibrations are within about 3 cm{sup -1} of the observed values, while that for the antisymmetric stretch deviates from experiment by about 13 cm{sup -1}. The agreement with experiment can be significantly improved if the ab initio potential energy function is scaled in the antisymmetric stretching coordinate. Absolute infrared absorption intensities are also calculated using ab initio electric dipole moment functions and in good agreement with the available experimental data. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.481442},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 19,
volume = 112,
place = {United States},
year = {2000},
month = {5}
}