Theoretical Studies of Ch3, C@ and Cht Using Correlated Wavefunctions*
نویسندگان
چکیده
Studies of CH3, CH3 and CH? have been performed using Hartree-Fock, generalized vale&e bond and configuration interaction wavefunctions, employing a good quality gaussian basis set. The primary emphasis was placed on the calculation of the out-of-plane vibration in CHa and CH;and on the calculation of the electron affmity of CHs. We fmd that CHz and CH; are planar with frequencies of v2 = 585 cm-’ for CHs and ~2 = 1570 -t cm for CH;. This allows us to select between the sets of “2 obtained by Henberg leading to ~2 = 607 cm-’ for CH3 and ~2 = 1360 cm’ for the (Rydberg) excited state of CHs. We fmd that the outer electron of CH5 is not bound.
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