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Molecular geometry and vibrational spectroscopy of potassium O,O-diethyldithiophosphate
Department of Physical Chemistry, Budapest University of Technology and Economics, Budapest.
Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.ORCID-id: 0000-0001-9794-8305
2006 (engelsk)Inngår i: Vibrational Spectroscopy, ISSN 0924-2031, E-ISSN 1873-3697, Vol. 40, nr 1, s. 89-97Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The aim of this work was to build a good theoretical and experimental basis for the further study of changes in structure and spectra of the O,O-diethyldithiophosphate anion upon its adsorption on the surfaces of transition metal sulfides.Infrared and Raman spectra of potassium O,O-diethyldithiophosphate were recorded. High level quantum chemical calculations were carried out to optimize the molecular geometry of both the potassium salt and its anion. Vibrational force constants were calculated from the second derivative of the molecular energy function with respect to the Cartesian coordinates of the atoms. With the aid of the optimized geometry and the calculated vibrational force constants a normal coordinate analysis was carried out to characterize the molecular vibrational modes and to assign the vibrational frequencies.

sted, utgiver, år, opplag, sider
2006. Vol. 40, nr 1, s. 89-97
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URN: urn:nbn:se:ltu:diva-8744DOI: 10.1016/j.vibspec.2005.07.011ISI: 000235560100011Scopus ID: 2-s2.0-31744443754Lokal ID: 74648780-ddeb-11db-9cae-000ea68e967bOAI: oai:DiVA.org:ltu-8744DiVA, id: diva2:981682
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Validerad; 2006; 20070329 (pafi)Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2018-07-10bibliografisk kontrollert

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