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A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues


Mališ, Momir; Matanović, Ivana; Došlić, Nađa
A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues // Journal of Physical Chemistry A, 113 (2009), 20; 6034-6040 doi:10.1021/jp901067u (međunarodna recenzija, članak, znanstveni)


Naslov
A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues

Autori
Mališ, Momir ; Matanović, Ivana ; Došlić, Nađa

Izvornik
Journal of Physical Chemistry A (1089-5639) 113 (2009), 20; 6034-6040

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Formic acid dimer ; isotopologues ; tunneling splitting

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
098-0352851-2921 - Kontrola atomske i molekulske dinamike oblikovanim elektromagnetskim poljima (Nađa Došlić, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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