Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Ab Initio Quantum Mechanical Investigation of H2(An+1X2n)H2(A=C or Si, X=O or S, n = 1-2)]; Energetics, Molecular Structures, and Vibrational Frequencies

  • Published : 2005.01.20
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Abstract

The geometrical parameters, vibrational frequencies, and relative energies of H$_2$(A$_{n+1}$X$_{2n}$)H$_2$ (A=C or Si, X=O or S, n = 1-2) oligomers have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest level of theory employed in this study is cc-pVTZ CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization and the relative energies.

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References

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