Ab initio photoionization dynamics of beta-alanine.
Photoionization dynamics of beta-alanine is studied by the trajectory simulations using the ab initio potential energy surface. Vertical photoionization in the spirit of the Franck-Condon principle is assumed both for the adiabatic and thermostatic simulations. Both intramolecular proton transfer and fragmentation while only the proton transfer are found in the thermostatic and adiabatic simulations, respectively, for the conformer having the intramolecular hydrogen bond N...H-O. The theoretical predictions are in line with the experimental observations available in the literatures. It is reported for the first time that the thermostatic temperatures strongly affect the fragmentation processes induced by photoionization.
Tian
Shan Xi
SX
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China. sxtian@ustc.edu.cn
Yang
Jinlong
J
D003198:Computer Simulation; D004307:Dose-Response Relationship, Radiation; D004735:Energy Transfer / Q000528:radiation effects; D007477:Ions / Q000737:chemistry / Q000528:radiation effects; D007700:Kinetics; D008027:Light; D008956:Models, Chemical; D008958:Models, Molecular; D010084:Oxidation-Reduction / Q000528:radiation effects; D010777:Photochemistry / Q000379:methods*; D011487:Protein Conformation / Q000528:radiation effects; D011829:Radiation Dosage; D015091:beta-Alanine / Q000737:chemistry*
D007477:Ions; D015091:beta-Alanine