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

Title Ab initio potential energy surface and vibration-rotation energy levels of germanium dicarbide, GeC.
Authors J. Koput
Journal J Comput Chem
DOI 10.1002/jcc.25204
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 ?was 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.

Citation J. Koput.Ab initio potential energy surface and vibration-rotation energy levels of germanium dicarbide, GeC.. J Comput Chem. 2018. doi:10.1002/jcc.25204

Related Elements

Germanium

See more Germanium products. Germanium (atomic symbol: Ge, atomic number: 32) is a Block P, Group 14, Period 4 element with an atomic weight of 72.63. Germanium Bohr ModelThe number of electrons in each of germanium's shells is 2, 8, 18, 4 and its electron configuration is [Ar] 3d10 4s2 4p2. The germanium atom has a radius of 122.5 pm and a Van der Waals radius of 211 pm. Germanium was first discovered by Clemens Winkler in 1886. In its elemental form, germanium is a brittle grayish white semi-metallic element. Germanium is too reactive to be found naturally on Earth in its native state. High Purity (99.999%) Germanium (Ge) MetalIt is commercially obtained from zinc ores and certain coals. It is also found in argyrodite and germanite. It is used extensively as a semiconductor in transitors, solar cells, and optical materials. Other applications include acting an alloying agent, as a phosphor in fluorescent lamps, and as a catalyst. The name Germanium originates from the Latin word "Germania" meaning "Germany."

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