0000000000661989
AUTHOR
Niclas Forsberg
A theoretical study of the 1B2u and 1B1u vibronic bands in benzene
The two lowest bands, 1B2u and 1B1u, of the electronic spectrum of the benzene molecule have been studied theoretically using a new method to compute vibronic excitation energies and intensities. The complete active space (CAS) self-contained field (SCF) method (with six active π-orbitals) was used to compute harmonic force field for the ground state and the 1B2u and 1B1u electronic states. A linear approximation has been used for the transition dipole as a function of the nuclear displacement coordinates. Derivatives of the transition dipole were computed using a variant of the CASSCF state interaction method. Multiconfigurational second-order perturbation theory (CASPT2) was used to obtai…
Vibronic structure in triatomic molecules : The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study
A theoretical study of the vibrational structure of the math 2A′ ground and math 2A′ excited states of the formyl radical, HCO, and its deuterated form, DCO, has been performed. The potential energy surfaces have been computed by means of a multiconfigurational perturbative method, CASPT2. The computed geometries and the harmonic and anharmonic frequencies are successfully compared to the available experimental information. The vibrational intensities of the transition math 2A′↔math 2A′ have been computed both for absorption and emission. The results lead to accurate determinations of several structural parameters and some reassignments of the vibrational transitions of the so-called hydroc…
A Theoretical Determination of the Low-lying Electronic States of the p-Benzosemiquinone Radical Anion
The low-lying electronic states of the p-benzosemiquinone radical anion are studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbital (ANO) ba...