Abstract
This paper presents a software tool for determining the vibrational energy levels and the vibronic structure of electronic spectra in molecules showing one, two or more large amplitude motions. The program, ROVI, uses the potential functions and the kinetic terms for each electronic state in the construction of the hamiltonian matrix. The hamiltonian is solved variationally in a free rotor basis to obtain the energy levels and the wavefunctions. In addition, the temperature and the transition dipole moment are used for the calculation of the vibronic structure of the electronic spectrum. ROVI simulates the transitions as vertical lines or by a superposition of lorentzian functions. The program is used to illustrate the change in the vibronic structure of the S 0 → T 1 electronic spectrum of acetaldehyde with the temperature.
Published Version
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