NEW CALCULATIONS FOR WATER BY THE TECHNIQUE OF DIRECT NUMERICAL DIAGONALIZATION

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Title: NEW CALCULATIONS FOR WATER BY THE TECHNIQUE OF DIRECT NUMERICAL DIAGONALIZATION
Creators: Wattson, R. B.; Galica, Gary E.
Issue Date: 1991
Publisher: Ohio State University
Abstract: The direct numerical diagonalization (DND) $method^{1}$, which has achieved considerable success with calculations for $CO_{2}$, is now being applied to calculations of line position and intensity for the water molecule. The basis functions utilized by $Johnson^{2}$, the bisector valence coordinate Hamiltonian developed by Carter, Handy, and $Sutcliffe^{3}$, and the potential function calculated by $Jensen^{4}$ have been combined with the direct product expansion approach of DND. Comparisons will be given between Jensen’s potential function, expanded around the equilibrium angle, and a preliminary potential function, expanded around linearity. Comparison of our calculations with previous investigators and observations will be given with respect to line intensity as well as line position $data.^{1}$R. B. WATTSON AND L. S. ROTHMAN, J. Mol. Spectrosc. 119, 83-100 (1986). $^{2}$B. R. JOHNSON AND W. P. REINHARDT, J. Chem. Phys. 85, 4538-4556 (1986). $^{3}$S. CARTER, N. C. HANDY, AND B. T. SUTCLIFFE, Mol. Phys. 49, 745-748 (1983). $^{4}$P. JENSEN, J. Mol. Spectrosc. 133, 438-460 (1989).
Description: Author Institution: Visidyne, Inc., 10 Corporate Pl., S, Bedford St.
URI: http://hdl.handle.net/1811/12585
Other Identifiers: 1991-WF-6
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