Applicati on of a two-dimensional potential function for ca lculating tunneling frequency o f tropolo ne

Tropolone and related molecules are one of the best known s pecies where proton tr ansfer occurs through a tunneling mechanism. Those molec ules have b een extensively studied both from the experim ental and the theoretical points of view. Tropolone (TRN) is a seven-membered pseud oaromatic notable for its hydrogen-atom tunn eling in a symmetric double minim um potential well. Th e intramole cular hydro gen bond in tropolone (TRN) has been studied extensively over the last two dec ades as it o ffers a mod el system in which to study proton transfer (P T) in the ground (So) and first excit ed singlet ߨ ߨ* (S۱) states .

کلیدواژه ها:

Pote ntial ener gy surface ، Two-dimensional potential fu nction ، Ttunn eling frequency ، Ttropolone.