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Efficient Calculation of Rovibrational Energy Levels of General Tetratomic Molecules
John von Neumann Institute for Computing
Efficient Calculation of Rovibrational Energy
Levels of General Tetratomic Molecules
Mirjana Mladenovic?
published in
NIC Symposium 2001, Proceedings,
Horst Rollnik, Dietrich Wolf (Editor),
John von Neumann Institute for Computing, Ju?lich,
NIC Series, Vol. 9, ISBN 3-00-009055-X, pp. 85-94, 2002.
c? 2002 by John von Neumann Institute for Computing
Permission to make digital or hard copies of portions of this work for
personal or classroom use is granted provided that the copies are not
made or distributed for profit or commercial advantage and that copies
bear this notice and the full citation on the first page. To copy otherwise
requires prior specific permission by the publisher mentioned above.
http://www.fz-juelich.de/nic-series/volume9
Efficient Calculation of Rovibrational Energy Levels of
General Tetratomic Molecules
Mirjana Mladenovic?
Institut fu?r Physikalische Chemie
Universita?t Go?ttingen
Tammannstr. 6, 37077 Go?ttingen, Germany
E-mail: mmladen@gwdg.de
Computational methods for the determination of bound rovibrational energy levels of tetratomic
molecules are presented. The methods are designed for orthogonal internal coordinates in the
body-fixed formulation. The discrete variable representation and sequential inclusion of the
internal degrees of freedom are employed in combination with the successive diagonalization-
truncation technique. This procedure allows the construction of the final full-dimensional
Hamiltonian matrix of relatively modest size, which is diagonalized with the help of conven-
tional dense matrix algorithms to give both rovibrational energies and wave functions. The
characterization of the molecular energy levels calculated by the methods described here is
done in an automatic fashion owing to the availability of the wave functions.
1 Introduction
Quantum mechanical investigations of the spectral and dynamical behavior of chemical
systems are important for attaining a deeper theoretical und
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