Computational Chemistry: Reviews of Current Trends

0040433 - ÚFCH JH 2007 RIV SG eng M - Část monografie knihy
Čársky, Petr - Čurík, Roman
Chapter 3: Vibrational spectra by electron impact: Theoretical models for intensities.
[Kapitola 3: Vibrační spektra elektronových srážek: Teoretické modely intensity.]
Computational Chemistry: Reviews of Current Trends. Singapore: World Scientific Publishing Co. Pte. Ltd, 2006 - (Leszczynski, J.), s. 121-137. ISBN 981-256-742-9
Grant CEP: GA AV ČR IAA100400501; GA AV ČR 1ET400400413
Grant ostatní: Research Training Network(XE) HPRN-CT-2002-00179; Research Training Network(XE) PESC7-20
Výzkumný záměr: CEZ:AV0Z40400503
Klíčová slova: vibrational spectra * EELS * ab-initio
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

Besides its valuable applications in surface science and to problems of chemisorption and catalysis, vibrational electron energy loss spectroscopy (EELS) is becoming a useful tool in giving information on excited states of molecules and on the electronic structure of the respective negative ions and their unimolecular decomposition. Need for a deeper chemical insight has been also recognized for a variety of electron-molecule collisional problems that have been traditionally a domain of physics. Theoretical basis for EELS is less developed than for other spectroscopies used in chemistry such as infrared, UV/VIS, or NMR. It is a feeling of the authors that the achievements of the electronic structure theory of molecules can be more exploited in the electron scattering theory. The aim of this paper is to present our attempt to develop a simple but rigorously ab initio computational method that can be applied to vibrationally inelastic electron scattering by polyatomic molecules.

Tato kapitola pojednává kromě výzkumu ploch a problémů v chemisoprci a katalýze též o výzkumu vibrační EELS spektroskopie, UV/VIS nebo NMR.
Trvalý link: http://hdl.handle.net/11104/0134153