Journal article
Authors list: Archibong, EF; Schreiner, PR; Leszcynski, J; Schleyer, PV; Schaefer, HF; Sullivan, R
Publication year: 1995
Pages: 3667-
Journal: The Journal of Chemical Physics
Volume number: 102
Issue number: 9
ISSN: 0021-9606
DOI Link: https://doi.org/10.1063/1.468596
Publisher: American Institute of Physics
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,
Abstract:
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 style: Archibong, 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 style: Archibong, 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