Journal article

Ab initio prediction of the structure, harmonic vibrational frequencies, and dissociation energy of the H2–GeH+3–H2 cluster ion


Authors listArchibong, EF; Schreiner, PR; Leszcynski, J; Schleyer, PV; Schaefer, HF; Sullivan, R

Publication year1995

Pages3667-

JournalThe Journal of Chemical Physics

Volume number102

Issue number9

ISSN0021-9606

DOI Linkhttps://doi.org/10.1063/1.468596

PublisherAmerican Institute of Physics


Abstract

Ab initio predictions of the molecular geometry, harmonic vibrational frequencies, and dissociation energies are reported for the germanium hydride cluster ion GeH+7. Seven stationary points were located on the potential energy surface (PES) of GeH+7 using the self‐consistent field (SCF), configuration interaction including single and double excitations (CISD), and coupled cluster including single, double, and perturbatively included triple excitations [CCSD(T)] methods in conjunction with a double‐ζ plus polarization (DZP) and a triple‐ζ plus polarization TZ(3d1f,1p) quality basis set. The most stable structure has a C2 symmetry with the two H2 subunits rotating freely about the symmetry axis of the GeH+3 fragment. Our best estimate of the dissociation energy for GeH+7,
taking into account the zero point vibrational energy (ZPVE) is 3.10
kcal/mol compared to 4.6 and 1.2 kcal/mol obtained, respectively, for
the SiH+7 and CH+7 cluster ions.




Citation Styles

Harvard Citation styleArchibong, E., Schreiner, P., Leszcynski, J., Schleyer, P., Schaefer, H. and Sullivan, R. (1995) Ab initio prediction of the structure, harmonic vibrational frequencies, and dissociation energy of the H2–GeH+3–H2 cluster ion, The Journal of Chemical Physics, 102(9), p. 3667. https://doi.org/10.1063/1.468596

APA Citation styleArchibong, E., Schreiner, P., Leszcynski, J., Schleyer, P., Schaefer, H., & Sullivan, R. (1995). Ab initio prediction of the structure, harmonic vibrational frequencies, and dissociation energy of the H2–GeH+3–H2 cluster ion. The Journal of Chemical Physics. 102(9), 3667. https://doi.org/10.1063/1.468596


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