Pregled bibliografske jedinice broj: 397555
A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues
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)
CROSBI ID: 397555 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
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
Projekti:
098-0352851-2921 - Kontrola atomske i molekulske dinamike oblikovanim elektromagnetskim poljima (Došlić, Nađa, MZOS ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
Citiraj ovu publikaciju:
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
