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Updated: May 27, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Efficient computation of adiabatic populations in multi-mode Jahn-Teller systems through the use of effective
Behnam Nikoobakht1, Horst Köppel, Etienne Gindensperger
1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Germany. behnam.nikoobakht@pci.uni-heidelberg.de
Abstract:
A highly efficient scheme for computing adiabatic electronic populations in multi-mode Jahn-Teller systems is presented. It relies on the transformation to an effective-mode vibrational basis in which the relevant quantities depend on the coordinates of a single mode only. In this way, the generally tedious numerical evaluation of high-dimensional integrals is avoided and replaced by one-dimensional integrations. The effective-mode scheme is applied to a variety of two-mode and three-mode Jahn-Teller systems and gives a typical speedup of about two to three orders of magnitude as compared to the direct evaluation of the adiabatic populations. The gain grows rapidly with the numbers of modes.
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