Theoretical Study of Long-Distance Electronic Coupling in H2C(CH2)n-2 CH2 Chains, n=3-16

Autor:	John H. Miller, Larry A. Curtiss, Conrad A. Naleway
Rok vydání:	1993
Předmět:	Coupling Koopmans' theorem Basis (linear algebra) Atomic orbital Chemistry General Engineering Ab initio Physical chemistry Molecular orbital theory Physical and Theoretical Chemistry Molecular physics Basis set STO-nG basis sets
Zdroj:	The Journal of Physical Chemistry. 97:4050-4058
ISSN:	1541-5740 0022-3654
Popis:	The long-range electronic coupling in model chain alkyls H 2 C(CH 2 ) n-2 CH 2 , n=3-16, and 1,4-dimethyl-enecyclohexane has been investigated using ab initio molecular orbital theory to assess dependence of the results on basis set and method of calculation. Both anion and cation π couplings were examined. Basis sets ranging from minimal STO-3G to triple-zeta plus polarization were used, and diffuse orbitals were added to some of the basis sets. Small basis sets such as the split-valence 3-21G generally gave results in reasonable agreement with the larger basis sets
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2470e5c8c429ed39d3a31b89288838dd https://doi.org/10.1021/j100118a600 Zobrazit plný text záznamu