In:
The Journal of Chemical Physics, AIP Publishing, Vol. 140, No. 2 ( 2014-01-14)
Abstract:
The CC2 (second order approximate coupled cluster method) has been applied to investigate protonation effect on electronic transition energies of 2-pyridone (2PY), 2-pyridone dimer, and micro-solvated 2-pyridone (0-2 water molecules). The PE profiles of protonated 2-pyridone (2PYH+) as well as monohydrated 2PYH+ at the different electronic states have been investigated. The 1πσ* state in protonated species (2PYH+) is a barrier free and dissociative state along the O-H stretching coordinate. In this reaction coordinate, the lowest lying 1πσ* predissociates the bound S1(1ππ*) state, connecting the latter to a conical intersection with the S0 state. These conical intersections lead the 1ππ* state to proceed as predissociative state and finally direct the excited system to the ground state. Furthermore, in presence of water molecule, the 1πσ* state still remains dissociative but the conical intersection between 1πσ* and ground state disappears. In addition, according to the CC2 calculation results, it has been predicted that protonation significantly blue shifts the S1-S0 electronic transition of monomer, dimer, and microhydrated 2-pyridone.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2014
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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