Ab initio investigation on stability and properties of XYCO... HZ complexes. II: Post hartree-fock studies on H2CO... HF |
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Authors: | Andrzej Nowek Jerzy Leszczyński |
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Institution: | (1) Department of Chemistry, Jackson State University, 1400 Lynch Street, 39217 Jackson, Mississippi |
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Abstract: | Ab initio MP2 level of theory in conjunction with three basis sets of a triple-zeta quality was applied to study the molecular geometry and stability of the H2CO... HF complex. An interaction energy predicted for this system at the highest, MP4(SDTQ)/6-311 + +G(2df, 2pd)//MP2/6-311 + +G(2df, 2pd), level corrected for the BSSE and ZPE contributions amounts to -4.85 kcal/ mol. BSSE contributes significantly to the interaction energies at all applied levels. Reliable MP2/ 6-311 + +G(2df, 2pd) level harmonic vibrational frequencies, IR intensities, and the predicted isotopic shifts upon deuteration and18O substitution are presented in order to facilitate experimental studies on the IR spectrum of the title complex. |
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Keywords: | Molecular complexes PED (potential energy distribution) BSSE (basis set superposition error) basis set dependency |
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