TY - JOUR
T1 - Charge polarization with large amplitude hydrogen motion of pyrazinyl radical
T2 - Implication for the diffusion dynamics
AU - Morita, Akihiro
AU - Kato, Shigeki
N1 - Funding Information:
This work was supported by the grant-in-aid from the ministry of education and science, Japan.
PY - 2001/11/2
Y1 - 2001/11/2
N2 - In this Letter we discuss in the case of pyrazinyl radical the effect of the large amplitude motion on the charge polarization. The extra hydrogen of pyrazinyl radical is nonplanar at the equilibrium geometry, whereas it is delocalized in the vibrational ground state along the wagging direction. The large amplitude motion of the hydrogen triply enhances the effective out-of-plane polarizability of the ground state. This augmented charge polarization could play a considerable role in the diffusion dynamics in solutions.
AB - In this Letter we discuss in the case of pyrazinyl radical the effect of the large amplitude motion on the charge polarization. The extra hydrogen of pyrazinyl radical is nonplanar at the equilibrium geometry, whereas it is delocalized in the vibrational ground state along the wagging direction. The large amplitude motion of the hydrogen triply enhances the effective out-of-plane polarizability of the ground state. This augmented charge polarization could play a considerable role in the diffusion dynamics in solutions.
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U2 - 10.1016/S0009-2614(01)01090-9
DO - 10.1016/S0009-2614(01)01090-9
M3 - Article
AN - SCOPUS:0042421690
SN - 0009-2614
VL - 348
SP - 155
EP - 159
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -