Density functional theory and post-Hartree-Fock studies on molecular structure and harmonic vibrational spectrum of formaldehyde |
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Authors: | Jerzy Leszczynski Lionel Goodman Józef S Kwiatkowski |
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Institution: | (1) Department of Chemistry, Jackson State University, 1400 Lynch Street, Jackson, MS 39217, USA, US;(2) Wright and Rieman Chemistry Laboratories, Rutgers University, New Brunswick, NJ 08903, USA, US;(3) Instytut Fizyki, Uniwersytet M. Kopernika, Grudziadzka 5, PL-87-100 Toruń, Poland, PL |
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Abstract: | Density functional theory (DFT) with the Becke's three-parameter exchange correlation functional and the functional of Lee,
Yang and Parr, gradient-corrected functionals of Perdew, and Perdew and Wang the DFT(B3LYP), DFT(B3P86) and DFT(B3PW91) methods,
respectively], and several levels of conventional ab initio post-Hartree-Fock theory (second- and fourth-order perturbation
theory M?ller-Plesset MP2 and MP4(SDTQ), coupled cluster with the single and double excitations (CCSD), and CCSD with perturbative
triple excitation CCSD(T)], configuration interaction with the single and double excitations CISD], and quadratic configuration
interaction method QCISD(T)], using several basis sets ranging from a simple 6-31G(d,p) basis set to a 6-311+ +G(3df, 2pd)
one], were applied to study of the molecular structure (geometrical parameters, rotational constants, dipole moment) and harmonized
infrared (IR) spectrum of formaldehyde (CH2O). High-level ab initio methods CCSD(T) and QCISD(T) with the 6-311+ +G(3df, 2pd) predict correctly molecular parameters,
vibrational harmonic wavenumbers and the shifts of the harmonic IR spectrum of 12CH2
16O upon isotopic substitution.
Received: 30 January 1997 / Accepted: 7 May 1997 |
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Keywords: | : Density functional theory Post-Hartree-Fock Formaldehyde Structure IR spectrum |
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