Journal article

Authors list: Urban, J; Schreiner, PR; Vacek, G; Schleyer, PV; Huang, JQ; Leszczynski, J

Publication year: 1997

Pages: 441-448

Journal: Chemical Physics Letters

Volume number: 264

Issue number: 3-4

ISSN: 0009-2614

DOI Link: https://doi.org/10.1016/S0009-2614(96)01341-3

Publisher: Elsevier

Abstract: 
The staggered and eclipsed conformers of the title compounds were optimized at the HF, MP2, B3LYP, and CISD levels of theory utilizing polarized triple-zeta basis sets; CCSD(T) single points were computed for the CISD structures, All experimental geometrical parameters are reproduced well at the correlated levels, The rotational barriers are better described with larger basis sets, and require sophisticated electron correlation treatments (CISD or CCSD) for quantitative agreement with experiment. B3LYP rotational constants are generally somewhat too small due to the incomplete inclusion of higher-order perturbations, The vibrational frequencies computed using MP2 and B3LYP, agree well with experiment after the application of scaling factors of 0.945 and 0.98, respectively.

Harvard Citation style: Urban, J., Schreiner, P., Vacek, G., Schleyer, P., Huang, J. and Leszczynski, J. (1997) Molecular structures, vibrational spectra and rotational barriers of C2H6, Si2H6, SiGeH6 and Ge2H6 - Experiment and theory in harmony, Chemical Physics Letters, 264(3-4), pp. 441-448. https://doi.org/10.1016/S0009-2614(96)01341-3

APA Citation style: Urban, J., Schreiner, P., Vacek, G., Schleyer, P., Huang, J., & Leszczynski, J. (1997). Molecular structures, vibrational spectra and rotational barriers of C2H6, Si2H6, SiGeH6 and Ge2H6 - Experiment and theory in harmony. Chemical Physics Letters. 264(3-4), 441-448. https://doi.org/10.1016/S0009-2614(96)01341-3