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THE CALCULATION OF MOLECULAR-SPECTRA USING FINITE-ELEMENT METHODS

HENDERSON, JR; TENNYSON, J; SUTCLIFFE, BT; (1994) THE CALCULATION OF MOLECULAR-SPECTRA USING FINITE-ELEMENT METHODS. In: PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES. (pp. 1027 - 1036). TAYLOR & FRANCIS LTD

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Abstract

The body-fixed Hamiltonian for a triatomic molecule as given by Sutcliffe and Tennyson in 1991 had the molecule define the x-z plane. Here the relationship between this Hamiltonian and those in which the molecule defines other planes is exhibited. It is shown that in the Sutcliffe-Tennyson approach the original embedding is preferred. In this embedding the relative effectiveness of the finite-basis representation and the discrete-variable representation as a means of approximate solution are considered for rotationally excited states of water.

Type:Proceedings paper
Title:THE CALCULATION OF MOLECULAR-SPECTRA USING FINITE-ELEMENT METHODS
Event:Meeting on Density Functional Theory and its Applications, to Celebrate the 65th Birthday of Professor Norman March
Location:OXFORD, ENGLAND
Dates:1992-09
Keywords:RO-VIBRATIONAL SPECTRA, TRIATOMIC-MOLECULES, PROGRAMS, STATES, WATER, CM-1
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Physics and Astronomy

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