AN EMPIRICAL POTENTIAL-ENERGY SURFACE FOR WATER ACCOUNTING FOR STATES WITH HIGH ANGULAR-MOMENTUM.
J MOL SPECTROSC
313 - 322.
A new empirical potential energy surface for water has been deduced using fully variational calculations and nonlinear least squares. The refinement was made starting from the previously published surface of Jensen (J. Mol. Spectrosc. 133, 438, 1989), with 13 parameters being meaningfully determined from the data set. The new potential reproduces excited rotational energy levels more accurately than the previous surface. It has good extrapolation properties, while still offering useful predictions of the higher energy band origins. Suggestions are made as to how further improvements can be made to the surface. (C) 1994 Academic Press, Inc.
|Title:||AN EMPIRICAL POTENTIAL-ENERGY SURFACE FOR WATER ACCOUNTING FOR STATES WITH HIGH ANGULAR-MOMENTUM|
|Keywords:||DIRECT NUMERICAL DIAGONALIZATION, ELECTRONIC GROUND-STATE, RO-VIBRATIONAL SPECTRA, TRIATOMIC-MOLECULES, LINE POSITIONS, BAND, H2O, (H2O)-O-16, STRENGTHS, PROGRAMS|
|UCL classification:||UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
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