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Series

University of South Carolina

1998

Chemical Physics

Articles 1 - 2 of 2

Full-Text Articles in Physics

Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Cheettu Ammal, P. Venuvanalingam Jan 1998

Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Cheettu Ammal, P. Venuvanalingam

Faculty Publications

Ab initio calculations at the Hartree–Fock and correlated levels and density functional theory calculations have been performed with 6-31++G(d,p) and 6-311++G(d,p)basis sets on LiF and HF complexes of benzene, ethylene, and acetylene. Complex binding energies have been corrected for basis set superposition error, and zero point energy corrections have been done on Hartree–Fock binding energies. Computed results indicate that the complexes exist in different conformations and among them those with π-lithium and π-hydrogen bonds are the most stable. π-lithium bonds are stronger than π-hydrogen bonds. The computed binding energies and geometry ...


Correlation Function Formulation For The State Selected Total Reaction Probability, Sophya V. Garashchuk, D. J. Tannor Jan 1998

Correlation Function Formulation For The State Selected Total Reaction Probability, Sophya V. Garashchuk, D. J. Tannor

Faculty Publications

A correlation function formulation for the state-selected total reaction probability, Nα(E), is suggested. A wave packet, correlating with a specific set of internal reactant quantum numbers, α, is propagated forward in time until bifurcation is complete at which time the nonreactive portion of the amplitude is discarded. The autocorrelation function of the remaining amplitude is then computed and Fourier transformed to obtain a reactivity spectrum. Dividing by the corresponding spectrum of the original, unfiltered, wave packet normalizes the reactivity spectrum, yielding the total reaction probability from the internal state, α. The procedure requires negligible storage and just one time-energy ...