Abstract
Ab initio SCF and CI potential energy and property surfaces for the ground electronic state of the water molecule have been used in vibrational analyses of water molecules including the D and T isotopic variants. The formalism is based on a perturbation theory approach and the use of a proper non-linear transformation of internal coordinates of each surface point to normal coordinates. Vibrational excitation energies, zero-point corrections to one-electron properties, and transition intensities are reported and compared with experimental data and other ab initio results. The general usefulness of the method and its dependence on such variables as the quality of the electronic wavefunctions, subsequent analytical representations of the potential energy, and the particular application of the perturbation theory are discussed.
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References
B.J. Rosenberg and I. Shavitt, J. Chem. Phys. 63, 2162 (1975).
B.J. Rosenberg, W.C. Ermler and I. Shavitt, J. Chem. Phys. 65, 4072 (1976).
C.W. Kern and R.L. Matcha, J. Chem. Phys. 49, 2081 (1968);
W.C. Erraler and C.W. Kern, J. Chem. Phys. 55, 4851 (1971);
B.J. Krohn, W.C. Ermler and C.W. Kern, J. Chem. Phys. 60, 22 (1974).
W.C. Ermler and B.J. Krohn, J. Chem. Phys. 67, 1360 (1977).
B.J. Krohn and C.W. Kern, J. Chem. Phys. 69, 5310 (1978);
B.J. Krohn and C.W. Kern, Battelle Memorial Institute — Ohio State University Theoretical Chemistry Group Technical Report No. 98 (1978).
A.R. Hoy, I.M. Mills and G. Strey, Mol. Phys. 24, 1265 (1972);
A.R. Hoy and P.R. Bunker, J. Mol. Spectrosc. 74, 1 (1979).
I.M. Mills, in Molecular Spectroscopy: Modern Research, edited by K.N. Rao and C.W. Mathews (Academic Press, New York, 1972), p. 115.
R.J. Bartlett, I. Shavitt and G.D. Purvis, J. Chem. Phys. 71, 281 (1979).
P. Hennig, W.P. Kraemer, G.H.F. Diercksen and G. Strey, Theoret. Chim. Acta 47, 233 (1978).
W.P. Kraemer, B.O. Roos and P.E.M. Siegbahn, Chem. Phys. 69, 305 (1982).
G.D. Carney, L.L. Sprandel and C.W. Kern, Adv. Chem. Phys. 37, 305 (1978);
G.D. Carney and C.W. Kern, Int. J. Quantum Chem. Symp. 9, 317 (1975).
M.G. Bucknell and N.C. Handy, Mol. Phys. 28, 777 (1974).
R.J. Whitehead and N.C. Handy, J. Mol. Spectrosc. 59, 459 (1976).
P. Botschwina, Chem. Phys. 40, 33 (1979).
L.B. Harding and W.C. Ermler, J. Comput. Chem. 6, 13 (1985).
S.A. Clough, Y. Beers, G.P. Klein and L.S. Rothman, J. Chem. Phys. 59, 2254 (1973).
H. Kuze, T. Amano and T. Shimizu, J. Chem. Phys. 75, 4869 (1981).
J.A. Smith, P. Jorgensen and Y. Öhrn, J. Chem. Phys. 62, 1285 (1975).
W.T. Luh and G.C. Lie, J. Quant. Spectrosc. Radiat. Transfer 21, 547 (1979).
E.R. Davidson and D. Feller, Chem. Phys. Lett. 104, 54 (1984).
G.J. Sexton and N.C. Handy, Mol. Phys. 51, 1321 (1984).
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© 1985 D. Reidel Publishing Company
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Ermler, W.C., Rosenberg, B.J., Shavitt, I. (1985). Ab Initio SCF and CI Studies on the Ground State of the Water Molecule. III. Vibrational Analysis of Potential Energy and Property Surfaces. In: Bartlett, R.J. (eds) Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-5474-8_7
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DOI: https://doi.org/10.1007/978-94-009-5474-8_7
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-8917-3
Online ISBN: 978-94-009-5474-8
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