Outer-Valence Green's Function Study of Cycloalkane and Cycloalkyl-Alkane Compounds

Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/892

Title:	Outer-Valence Green's Function Study of Cycloalkane and Cycloalkyl-Alkane Compounds
Authors:	DELEUZE, Michael Delhalle, J.
Issue Date:	2001
Publisher:	ACS
Source:	JOURNAL OF PHYSICAL CHEMISTRY A, 105(27). p. 6695-6702
Abstract:	In this contribution, we report a quantitative analysis of gas-phase ultraviolet photoelectron spectra (HeI) of model compounds such as cyclopentane, cyclohexane, and cycloalkyl-1-alkane derivatives, by means of outer-valence Green's function (OVGF) calculations. These spectra and their OVGF theoretical simulations are also compared with UPS measurements on -cycloalkyl--alkanethiol monolayers adsorbed on gold. This theoretical study analyses the dependence of valence ionization spectra of saturated hydrocarbons on structural characteristics (configuration, conformation, and torsional flexibility).
Keywords:	RAY PHOTOELECTRON-SPECTRA; ELECTRONIC-STRUCTURE; THEORETICAL SEARCH; CONFORMATIONAL SIGNATURES; SATURATED-HYDROCARBONS; POLYETHYLENE LAMELLAE; MOLECULAR-ORIENTATION; FUNCTION SIMULATION; THIN-FILMS; BAND
Document URI:	http://hdl.handle.net/1942/892
ISSN:	1089-5639
e-ISSN:	1520-5215
DOI:	10.1021/jp004406+
ISI #:	000169823500013
Category:	A1
Type:	Journal Contribution
Validations:	ecoom 2002
Appears in Collections:	Research publications

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