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

• Autorzy: Mori H. , Furusawa J. , Sekiya H.
• Konferencja: Advances in Hydrogen Bond Research : A Collection of Papers Presented at the First Japanese-Polish Seminar / sympozjum (06-08.06.2002; Tsukuba, Japan]
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

proton transfer; van der Waals interaction; 9-hydroxyphenalenone; carbon dioxide; two-dimensional potential; tunneling splitting; electronic spectrum; ab initio calculation

PL

przenoszenie protonów; oddziaływanie van der Waalsa; 9-hydroxyphenalenone; dwutlenek węgla; potencjał; tunelowanie; rozszczepienie; widmo elektronowe; ab initio calculation

• Wydawca: Centrum Upowszechniania Nauki PAN
• Czasopismo: Bulletin of the Polish Academy of Sciences. Chemistry
• Rocznik: 2002
• Tom: Vol. 50, No. 4
• Strony: 451--462
• Opis fizyczny: Bibliogr. 15 poz.

Twórcy

autor

Mori H.

autor

Furusawa J.

autor

Sekiya H.

• Department of Chemistry, Faculty of Science, and Graduate School of Molecular Chemistry, Faculty of Science, Kyushu University, 6-10-1 Hakozaki, Higashi-Ku, Fukuoka 812-8581, Japan,