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A study of the silagermylyne (SiGeH 2 ) molecule: A new monobridged structure
Author(s) -
O'Leary Paul,
Thomas J. Russell,
Schaefer Henry F.,
Duke Brian J.,
O'Leary Brian
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560863
Subject(s) - coupled cluster , maxima and minima , dipole , potential energy surface , ab initio , basis set , chemistry , harmonic , molecule , molecular physics , computational chemistry , atomic physics , physics , density functional theory , quantum mechanics , mathematics , mathematical analysis
Ab initio molecular orbital theory has been used to study the various structures of the SiGeH 2 system. Utilizing the DZP basis set in conjunction with five correlated methods, the most intricate being coupled‐cluster theory including single, double, and perturbative triple excitations [ CCSD ( T )], a study of the potential energy surface of the SiGeH 2 system was conducted. Equilibrium geometries, harmonic vibrational frequencies, dipole moments, and infrared intensities of the nonplanar dibridged structure, asymmetrical monobridged structures, vinylidenelike structures, trans structure, and linear structure are presented. As anticipated, the dibridged structure was the global minimum, with the novel cis monobridges and a vinylidenelike structure being low lying minima as well, lying within 10 kcal mol −1 of the dibridged global minimum. The two monobridged isomers are predicted to be the third and fourth most stable minima. © 1995 John Wiley & Sons, Inc.