THE CALCULATION OF MOLECULAR-SPECTRA USING FINITE-ELEMENT METHODS.
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES.
(pp. 1027 - 1036).
TAYLOR & FRANCIS LTD
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.
|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|
|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|
Archive Staff Only