An MCSCF+CI calculation of the H3CAlH and H3CAlH bond dissociation energies

Autor:	Marco Antonio Chaer Nascimento, Soraia Costa Silva
Rok vydání:	1993
Předmět:	Chemistry Condensed Matter Physics Triple bond Biochemistry Bent bond Bond order Bond length Chemical bond Computational chemistry Sextuple bond Physical chemistry Single bond Physical and Theoretical Chemistry Bond energy
Zdroj:	Journal of Molecular Structure: THEOCHEM. 282:51-57
ISSN:	0166-1280
DOI:	10.1016/0166-1280(93)85033-u
Popis:	Results of MCSCF(GVB)+CI calculations are presented for the H3CAlH and H3CAlH bond dissociation energies. Using the AlH2 molecule as a test case it is shown that reliable bond energies can be obtained by considering only the differential correlation effects on the chemical bond being broken and the relaxation effects on its neighbouring bonds. The AlH bond (39.32 kcal mol−1) is found to be stronger than the AlC bond (33.36 kcal mol−1), but both bonds are weaker than the HAlH bond.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::627cf4d2ca8f88885ed1377cd9fcaf9f https://doi.org/10.1016/0166-1280(93)85033-u Zobrazit plný text záznamu