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1 1998

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Electron affinity of CH3 and BH3 and structure of their anions

Gutsev G.L., Bartlett R.J.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1604-1614

The electronic and geometrical structure of the methyl radical, CH3, the borane molecule, BH3, as well as their anions CH3(-) and BH3(-) are calculated with the Hartree-Fock Density Functional Theory (HFDFT), fourth-order many-body perturbation theory (MBPT(4)), and the coupled-cluster (CCSD(T)) methods with the use of the large atomic natural orbital basis of Widmark-Malmqvist-Roos. Petential energy surfaces of BH3 and BH3(-) symmetric stretchings and out-of-plane C3v hydrogen motions of CH3 and CH3(-) are obtained at the MBPT (4)/6-311++G(3df, 3pd) level. At the CCSD(T) level of theory, the difference in the total electronic energies of CH3 and CH3(-) is 0.01 eV and that of BH3 and BH3(-) is -0.05 eV. Corrected for the zero-point energies (ZPE) of nuclear motions, the adiabatic electron affinities (EA-ad) of CH3 and BH3 are 0.05 and 0.01 eV, respectively, being in nice agreement with the experimental values of 0.08(+/-)0.03 and 0.038(+/-)0.015, respectively. Thus, the EA-ads of CH3 and BH3 are defined mainly by the differences in the ZPEs of the corresponding neutral-anion pairs.