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Adiabatic & vertical ionization energies

已有 6355 次阅读 2013-6-17 15:45 |系统分类:科研笔记| ionization, vertical, Adiabatic, energies

In a photoionization experiment, several different ionization energies can be measured, depending on the degree of vibrational excitation of the cations. In general, the following two types of ionization energies are considered:

1.Adiabatic ionization energy, EIa
The energy corresponding to the transition
M(X, v” = 0) + hnà M+(x, v’ = 0) + e-
that is, the minimum energy required to eject an electron from a molecule in its ground vibrational state and transform it into a cation in the lowest vibrational level of an electronic state x of the cation.

2.Vertical ionization energy, EIv
The vertical ionization energy corresponds to the transition
M(X, v” = 0) + hnà M+(x, v’ = n) + e-
where, the value n of the vibrational quantum number v’ corresponds to the vibrational level whose wavefunction gives the largest overlap with the v” = 0 wavefunction. This is the most probable transition and usually corresponds to the vertical transition where the internuclear separations of the ionic state are similar to those of the ground state.


It is clear that transitions to each of the ionic states x,a,b, c, … will have individual adiabatic and vertical ionization energies.






AIP = E(阳离子,优化结构) - E(中性分子,优化结构)
VIP = E(阳离子,优化中性分子结构) - E(中性分子,优化结构)
ADE = E(中性分子,优化结构) - E(阴离子,优化结构)
VDE = E(中性分子,优化阴离子结构) - E(阴离子,优化结构)





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