Izv. Sarat. Univ. Physics, 2011 Volume 11, Issue 1, Pages 20–25
(Mi isuph95)
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4 papers
Physics
Angarmonic shift of lines in modelling calculations of vibrational spectra for carbonic acid dimer with hydrogen bond
M. D. Elkina,
L. M. Babkovb a Yuri Gagarin State Technical University of Saratov
b Astrakhan State University
Abstract:
Using by DFT/B3LYP methods scheme of value for angarmonic shift of vibrational lines in carbonic acid monomer and dimmer is described.
Keywords:
carbonic acid dimer, adiabatic potential, anharmonic shift, hydrogen bond.
UDC:
539.193/.194;535.33/.34
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