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Author Burleigh, D. C. ♦ McCoy, A. B. ♦ Sibert, E. L. III
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CHEMISTRY ♦ FORMALDEHYDE ♦ CHEMICAL REACTION KINETICS ♦ EIGENSTATES ♦ ITERATIVE METHODS ♦ LEAST SQUARE FIT ♦ SERIES EXPANSION ♦ VIBRATIONAL STATES ♦ AB INITIO CALCULATIONS ♦ POTENTIAL ENERGY SURFACES
Abstract An accurate quartic force field for formaldehyde is obtained by refining the {ital ab} {ital initio} quartic force field of Martin, Lee, and Taylor [J. Mol. Spectrosc. {bold 160}, 105 (1993)]. The refinement was achieved by iteratively fitting a subset of the coefficients of a Taylor-series expansion of the potential-energy surface to 138 of the observed transition frequencies, many of which were obtained by Bouwens {ital et} {ital al}. [J. Chem. Phys. {bold 104}, 460 (1994)] using dispersed fluorescence spectroscopy. We fit the vibrational energies ({le}7600 cm{sup -1}) for 138 states with an absolute mean deviation of 1.5 cm{sup -1}. {copyright} {ital 1996 American Institute of Physics.}
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-01-01
Publisher Department Argonne National Laboratory (ANL), Argonne, IL
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 104
Issue Number 2
Organization Argonne National Laboratory (ANL), Argonne, IL


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