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"MRCI Calculations of the Ground and Excited State Potential Energy
Surfaces of the 2,4-Pentadien-1-iminium Cation." M. Nonella, J.A. DobadoJ. Phys. Chem. 100, 1996, 18282-18288. Abstract: uantum chemical calculations of the electronic ground and first excited singlet states S0 and S1 of the protonated Schiff base 2,4-pentadien-1-iminium cation (CH2=CH-CH=CH-CH=NH2)+ are presented. In order to compare different multi reference CI approaches which differ in their choice of reference configurations and basis sets, potential energy surfaces with respect to two dihedral angles have been calculated for the states S0 and S1. The study reveals that the characteristic features of the two potential energy surfaces, i.e. the appearence of two minima and four maxima in the case of the S0 surface, and of three maxima and two minima in the case of the S1 surface are correctly predicted at all applied levels of theory. The energies of torsional barriers and of higher energy maxima, however, depend considerably on the applied quantum chemical procedure. Ground state calculations are also compared to the results of MØller-Plesset perturbation theory calculations up to the MP4 level. BMO authors (in alphabetic order): Marco Nonella |