科研之友
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摘要
The electroprotonic ground-state wave function of CH3OH is calculated beyond the Born-Oppenheimer (BO) approximation using multiconfiguration wave-function theory for a system composed of electrons and protons. A CH3OH molecule is treated as a quasidiatomic molecule in which orbitals for both electrons and protons are described in a laboratory fixed cylindrical coordinate system with C and O atoms being fixed on the z axis. The probability density of the four protons shows that the C atom is surrounded by three protons and the O atom by one proton, and that the dihedral angle of the O-H bond axis with respect to one of the C-H bond axes becomes 180 degrees, exhibiting appropriately the conformational correlation between the two functional groups. The optimized spatial configuration of the protons was found to be in good agreement with that obtained by the standard BO-based electronic structure calculation. The non-BO electroprotonic wave functions introduced here afford the basis for describing ultrafast hydrogen migration in hydrocarbon molecules in an intense laser field.
- 出版日期2012-3-30
