Pregled bibliografske jedinice broj: 315343
Generalized approximation to the reaction path: the formic acid dimer case
Generalized approximation to the reaction path: the formic acid dimer case // The Journal of chemical physics, 128 (2008), 8; 084103, 10 doi:10.1063/1.2833978 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 315343 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Generalized approximation to the reaction path: the formic acid dimer case
Autori
Matanović, Ivana ; Došlić, Nađa ; Johnson, Bruce
Izvornik
The Journal of chemical physics (0021-9606) 128
(2008), 8;
084103, 10
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
formic acid dimer ; generalized approximation to the reaction path
Sažetak
A set of mass-weighted internal coordinates was derived and applied to the double proton transfer reaction in the formic acid dimer (FAD). The coordinate set was obtained starting from the Hirschfelder "mobile" by an optimization procedure consisting of a sequence of kinematic rotations. In FAD, the optimization procedure leads to three coordinates that do change significantly along the reaction path. These coordinates span the reaction space, whereas the remaining modes are treated in a harmonic approximation. The effect that the dimer dissociative motion has on the ground and excited vibrational states dynamics was explored.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
MZOS-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
