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Ab initio potential energy surface and vibration–rotation energy levels of germanium dicarbide, GeC 2
Author(s) -
Koput Jacek
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25204
Subject(s) - anharmonicity , ab initio , potential energy surface , potential energy , atomic physics , isotopologue , electronic correlation , germanium , ab initio quantum chemistry methods , core electron , valence electron , electron , molecular physics , vibration , chemistry , physics , condensed matter physics , quantum mechanics , silicon , molecule , organic chemistry
The accurate ground‐state potential energy surface of germanium dicarbide, GeC 2 , 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 GeC 2 was 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 −1 . The vibration–rotation energy levels of some GeC 2 isotopologues were calculated using a variational method. The vibrational bending mode ν 3 was found to be highly anharmonic, with the fundamental wavenumber being only 58 cm −1 . Vibrational progressions due to this mode were predicted for thev 1 = 1 ,v 2 = 1 , andv 2 = 2 states of GeC 2 . © 2018 Wiley Periodicals, Inc.