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A scaling method based on the linear correlation between the CO bond length and the CO stretching frequency was applied to the CO molecule adsorbed on the Cu-exchange MFI zeolite. Effects of anharmonicity, cluster size, unit cell size, and the Madelung potential were investigated.

The structure and coordination of Cu(super +) ion in ferrierite and Cu(super +) in the ZSM-5 zeolite are composed. The results obtained for the Cu(super+) ferrierite system are compared with those previously obtained for the differences in catalytic activity along with an explanation for the differences in catalytic activity are presented.

Research is presented demonstrating the use of a combined quantum mechanics/interatomic potential function technique to study the emission and excitation energy produced from the transition between the 3d94s1 triplet and 3d10 singlet states of Cu+ ions in ZSM-5.

Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu(super +) sites in FER. Upon the interaction with CO the Cu(super +) ion reduces its coordination with the zeolite framework staying coordinated to only two framework oxygen atoms of the single AlO4 tetrahedron.

The interaction of pyrrole with alkali metal ion exchange ZSM-5 is studied. The computational hybrid quantum mechanics/ interatomic potential function method describing the role of the aluminum framework content and aluminum distribution, pyrrrole coverage, cation size, and cation coordination type is presented.

The resonant two-photon ionization (R2PI) and IR/R2PI vibrational spectroscopy is used for measuring the electronic and vibrational spectra of the 1:1 clusters of 2-aminopyridine (2AP) with ammonia. The density functional theory calculations were performed for the identification of structures and the assignment of the vibrational spectra in the NH stretch region.

This study presents the results of the combined quantum mechanical/interatomic potential function of the carbon and oxygen bond interaction with copper in silica zeolites. The results are confirmed by the experiments carried out for the zeolite matrices.

The potential energy curves for the twisting of tetramethyleneethane in its lowest singlet and triplet state are calculated by the state-specific two-reference Brillouin-Wigner coupled cluster method with single and double excitations. The potential curves obtained for the singlet and triplet state of tetramethyleneethane are in accord with the results reported by Filatov-Shaikh and for any twist angle, the singlet state is predicted to be below the triplet state.