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Computational Chemistry: Reviews of Current Trends
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SYSNO ASEP 0040433 Druh ASEP M - Kapitola v monografii Zařazení RIV C - Kapitola v knize Název Chapter 3: Vibrational spectra by electron impact: Theoretical models for intensities Překlad názvu Kapitola 3: Vibrační spektra elektronových srážek: Teoretické modely intensity Tvůrce(i) Čársky, Petr (UFCH-W) RID, ORCID
Čurík, Roman (UFCH-W) RID, ORCIDZdroj.dok. Computational Chemistry: Reviews of Current Trends. - Singapore : World Scientific Publishing Co. Pte. Ltd, 2006 / Leszczynski Jerzy - ISBN 981-256-742-9 Rozsah stran s. 121-137 Poč.str. 17 s. Jazyk dok. eng - angličtina Země vyd. SG - Singapur Klíč. slova vibrational spectra ; EELS ; ab-initio Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP IAA100400501 GA AV ČR - Akademie věd 1ET400400413 GA AV ČR - Akademie věd CEZ AV0Z40400503 - UFCH-W (2005-2011) Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2007
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