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2 Bulletin of the Polish Academy of Sciences. Chemistry

2 2002

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Proton of hydrogen transfer in model hydrogen bonded systems

Chojnacki H.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 4

501-507

The population analysis of the hydrogen bond atoms was analyzed within the different basis sets for model molecular systems for the ground and low-lying excited electronic states. The systems were considered as multireference ones and at the CAS SCF level the Mulliken, Lowdin and Hirshfeld methods were used in our investigations. It has been shown that in some cases the proton is transferred. However, there are systems where in the excited electronic states rather hydrogen atom is responsible for the tautomeric interconversion. The density functional method has also been applied for cases known to require the multireference description. It should be noted that the calculations including correlation energy within the DFT formalism, in some cases, do not properly account for the multireference character of the wavefunction.

Experimental and theoretical study on proton tunneling in jet-cooled 9-hydroxyphenalenone-CO2 van der Waals complex

Mori H., Furusawa J., Sekiya H.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 4

451-462

The fluorescence excitation, dispersed fluorescence, and hole-burning spectra of the 9-hydroxyphenalenone (9HPO)-C(2) 1:1 complex have been measured to investigate the effects of the van der Waals interaction on proton tunneling in the So state. The Si-So electronic origin is only 4 cm (-1) red-shifted with respect to that of the monomer, suggesting that proton tunneling occurs in both the So and Si states of the 9HPO-CO(2) complex, although the tunneling splittings have not been observed in the excitation spectrum. The structure of the observed complex and its tunneling potential for the So state of 9HPO have been theoretically investigated by using the reaction surface Hamiltonian method. The intermolecular interaction significantly changes the shape of two dimensional potential energy surface along the reaction coordinates, and slightly decreases the tunneling splitting in the zero-point level.