Ab initio potential energy surface and vibration-rotation energy levels of germanium dicarbide, GeC.

Author(s) Koput, J.
Journal J Comput Chem
Date Published 2018 Mar 05
Abstract

The accurate ground-state potential energy surface of germanium dicarbide, GeC, has been determined from ab initio calculations using the coupled-cluster approach. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy surface of GeCwas shown to be extraordinarily flat near the T-shaped equilibrium configuration. The potential energy barrier to the linear CCGe configuration was predicted to be 1218 cm. The vibration-rotation energy levels of some GeCisotopologues were calculated using a variational method. The vibrational bending mode νwas found to be highly anharmonic, with the fundamental wavenumber being only 58 cm. Vibrational progressions due to this mode were predicted for the v1=1, v2=1, and v2=2 states of GeC. © 2018 Wiley Periodicals, Inc.

DOI 10.1002/jcc.25204
ISSN 1096-987X
Citation J Comput Chem. 2018.

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