CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
ANALYSIS OF MODEL CALCULATIONS OF VIBRATIONAL STATE DIMERS OF GLYOXYLIC ACID
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Read | Erman Evgeny A., Stepanovich Ekaterina Y., Smirnov Vladimir V., Nuralieva Diana M., Gaisina Alfiya R. ANALYSIS OF MODEL CALCULATIONS OF VIBRATIONAL STATE DIMERS OF GLYOXYLIC ACID // Caspian journal : management and high technologies. — 2011. — №4. — pp. 82-89. |
Erman Evgeny A. - Cand. in Technics, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, kof1@aspu.ru.
Stepanovich Ekaterina Y. - Post-graduate student, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, kof1@aspu.ru.
Smirnov Vladimir V. - Cand. in Physics and Mathematics, Astrakhan State University, 20a Tatishchev str, Astrakhan, 414056, Russia, kof@aspu.ru.
Nuralieva Diana M. - Post-graduate student, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, kof1@aspu.ru.
Gaisina Alfiya R. - Lecturer, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, gaisinaalfiya@mail.ru
Glyoxylic acid (CPA-COOH) is the simplest representative of the class of carboxylic acids. The compound can form dimers with a strong hydrogen bond, the complex structure of the vibrational spectra are in the range above 2500 cm-1 to the present time is the subject of scientific debate. Dimers of glyoxylic acid (DHA), are a good target to test a design scheme that uses the parameter estimates of the adiabatic potential of compounds from ab initio quantum calculations of the model. The practical interest of researchers to glyoxylic acid is associated with the hypotheses on the origin of the atmospheric chemistry of living organisms. Calculations showed that dimer formation does not affect the position of the bands valence vibrations of CH bonds glyoxylic acid, which gives grounds for reliable interpretation of the vibrational spectra of dimers in the high range (above 2500 cm-1). In the specified range there are stretching vibrations of CH bonds and the OH overtones of the de-formational vibrations of the CH valence bonds of CO, C = O and bending vibrations of CH bonds, OH. The intensity of the overtone bands in the order of magnitude lower intensities of the bands of fundamental vibrations. The article presents a set of values anharmonic force constants for stretching vibrations of OH, which is possible to estimate the parameters of the adiabatic potential on the OH bond and the interaction of the OH bond condition with hydrogen bonds. The results of numerical experiment for dimers glyoxylic ki slots suggest that the used technique of the estimation of anharmonic shift of bands in the high-frequency vibrational spectrum of monomers and dimers of carboxylic acids allows accurate interpretation of the vibrational spectrum of this class of compounds.
Key words: glyoxylic acid,carboxylic acid,vibrational spectra,dimers,stretching vibrations of bonds,bending vibrations,the fundamental vibrations,the anharmonic shift of the bands,the anharmonic force constants,the adiabatic potential