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University of South Carolina

Ab initio calculations

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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 ...


Lithium Bonding Interaction In H2Cy⋯Lif (Y=O,S) Complexes: A Theoretical Probe, Salai Cheettu Ammal, P. Venuvanalingam, S. Pal Jan 1997

Lithium Bonding Interaction In H2Cy⋯Lif (Y=O,S) Complexes: A Theoretical Probe, Salai Cheettu Ammal, P. Venuvanalingam, S. Pal

Faculty Publications

Ab initio calculations at 6-31++G(d,p) level have been done on H2CY⋯LiF (Y=O,S) complexes choosing ten possible orientations in each complex. The effect of correlation on complex binding energies has been studied via single point MP2 (full) calculations done on 6-31++G(d,p) geometry. Binding energies have been corrected for basis set superposition error. Frequency calculations confirm that H2CO⋯LiF and H2CS⋯LiF complexes have three and two stable forms, respectively. The most stable form in each complex has been found to have a strong lithium bonding interaction and a secondary hydrogen bondinginteraction. NBO ...