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The electronic and geometrical structures of the CH 3 CN molecule and its anion CH 3 CN - are calculated at the UHF, UMP2, UMP4, CASSCF and CASPT2 levels of theory. The anion CH 3 CN - is confirmed to possess a dipole-bound state. The electron affinity (EA) of CH 3 CN is computed to be 6 meV. The potential energy surfaces (PES) of both the neutral...
The electronic and geometrical structures of fourteen polar molecules are investigated with the Hartree--Fock (HF) method and the second-order M ller-Plesset (MP2) perturbation theory. The molecules are: formaldehyde, H 2 CO, propanal, CH 3 CH 2 CHO, pivalaldehyde, (CH 3 ) 3 CCHO, butanal, CH 3 CH 2 CH 2 CHO, acetaldehyde, CH 3...
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