Generalized approximation to the reaction path: the formic acid dimer case (CROSBI ID 135183)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Matanović, Ivana ; Došlić, Nađa ; Johnson, Bruce
engleski
Generalized approximation to the reaction path: the formic acid dimer case
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.
formic acid dimer ; generalized approximation to the reaction path
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Podaci o izdanju
128 (8)
2008.
084103
10
objavljeno
0021-9606
1089-7690
10.1063/1.2833978