A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues (CROSBI ID 150659)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Mališ, Momir ; Matanović, Ivana ; Došlić, Nađa
engleski
A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues
We consider the effect of isotopic labeling on the electric charge distribution and dynamics of the formic acid dimer. Our investigation is based on accurate ab initio calculations of vibrationally induced dipole moments and multidimensional quantum calculations of vibrational ground-state splittings. It is found that non-negligible dipole moments of μ = 0.032 D and μ = 0.021 D arise in HCOOH− DOOCD and HCOOH− DOOCH, respectively, suggesting the feasibility of microwave studies. Within the reaction surface Hamiltonian approach a ratio of splittings of 1:0.2:0.045 is predicted for HCOOH− HOOCH:HCOOH− DOOCH:HCOOD− DOOCH.
formic acid dimer ; isotopologues ; tunneling splitting
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Podaci o izdanju
113 (20)
2009.
6034-6040
objavljeno
1089-5639
10.1021/jp901067u