Studies On The Excitated States Of Ionized Cycloheptanone

In order to comprehend the multiphoton ionization/dissociation processes of molecules in ultrashort pulse duration laser field, it is important for us to know the structure, stability and vibrational spectra of excited state of ionized molecule. Our theoretical study aims to analyze ionization and dissociation mechanism of cycloheptanone in the excited states and gives out a result with proved and directed significance for the corresponding experiments.The calculation of the excited state of ions and the analysis of dissociation according to the vibration patterns has been made by using the CIS(Configuration Interaction with Single Substitute) method, adopting3-21G* basis set to calculate the frequency of excited state of cycloheptanone ion molecule. We investigated the different vibration patterns of C-C bond and C-H bond under different excited states with imaginary frequency. Five dissociation channels have been obtained. The possible dissociation fragments in the excited state are generally C6H10O+,,C5H8O+,C4H5O+,C2H2O+,CO+ etc. We calculated every possible sort of stable structure and vibrational frequency of various fragments using the method of B3LYP/6-31+G (d, p). The dissociation channels of ionized cycloheptanone in the excited states are following:Channel 1:C7H12O+→C6H10O+ + CH2...