Nalazite se na CroRIS probnoj okolini. Ovdje evidentirani podaci neće biti pohranjeni u Informacijskom sustavu znanosti RH. Ako je ovo greška, CroRIS produkcijskoj okolini moguće je pristupi putem poveznice www.croris.hr
izvor podataka: crosbi

A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues (CROSBI ID 150659)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Mališ, Momir ; Matanović, Ivana ; Došlić, Nađa A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues // The journal of physical chemistry. A, 113 (2009), 20; 6034-6040. doi: 10.1021/jp901067u

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

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

Podaci o izdanju

113 (20)

2009.

6034-6040

objavljeno

1089-5639

10.1021/jp901067u

Povezanost rada

Kemija

Poveznice
Indeksiranost