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Theoretical Study Of Hydrogen Bonding And Proton Transfer In The Ground And Lowest Excited Singlet States Of Tropolone, M. V. Vener, Steve Scheiner, N. D. Sokolov

Chemistry and Biochemistry Faculty Publications

Theoretical models of hydrogen bonding and proton transfer in the ground (S₀) and lowest excited ππ∗ singlet (S₁) states of tropolone are developed in terms of the localized OH...O fragment model and ab initio three‐dimensional potential energy surfaces (PESs). The PESs for proton transfer in the S₀ and S₁ states are calculated using ab initio SCF and CIS methods, respectively, with a 6–31G basis set which includes polarization functions on the atoms involved in the internal H bond. The Schrödinger equation for nuclear vibrations is solved numerically using adiabatic separation of the …