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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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