Naslov
Hydrogen bonding in malonaldehyde: a density functional and reparametrized semiempirical approach

Autori
Kovačević, Goran ; Hrenar, Tomica ; Došlić, Nađa

Izvornik
Chemical Physics (0301-0104) 293 (2003), 1; 41-52

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

Ključne riječi
malonaldehyde; DFT; PM3

Sažetak
Intramolecular proton transfer in malonaldehyde (MA) has been investigated by density functional theory (DFT). The DFT results were used for the construction of a high quality semiempirical potential energy surface with a reparametrized PM3 Hamiltonian. A two-step reparameterization procedure is proposed in which (i) the PM3-MAIS core-core functions for the O-H and H-H interactions were used and a new functional form for the O-O correction function was proposed and (ii) a set of speci.c reaction parameters (SRP) has been obtained via genetic algorithm optimization. The quality of the reparametrized semiempirical potential energy surfaces was tested by calculating the tunneling splitting of vibrational levels and the anharmonic vibrational frequencies of the system. The applicability to multi-dimensional dynamics in large molecular systems is discussed.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA