Molecular structures, vibrational spectra and rotational barriers of C2H6, Si2H6, SiGeH6, and Ge2H6—experiment andtheory in harmony

Autor:	Paul von RaguéSchleyer, Jan Urban, Joan Q. Huang, George Vacek, Peter R. Schreiner, Jerzy Leszczynski
Rok vydání:	1997
Předmět:	Electronic correlation Basis (linear algebra) Computational chemistry Chemistry Physics::Atomic and Molecular Clusters General Physics and Astronomy Physics::Chemical Physics Physical and Theoretical Chemistry Scaling Molecular physics Conformational isomerism Vibrational spectra
Zdroj:	Chemical Physics Letters. 264:441-448
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(96)01341-3
Popis:	The staggered and eclipsed conformers of the title compounds were optimized at the HF, MP2, B3LYP, and CISD levels of theory utilizing polarized triple-ζ 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8b0de51378eda1398590f9b04573bc44 https://doi.org/10.1016/s0009-2614(96)01341-3 Zobrazit plný text záznamu Full Text from ScienceDirect