Motivated by the recent discovery of new diffuse interstellar bands and results from laboratory experiments, this two-part paper explores the electronically excited radical cations of naphthalene and anthracene as models for astrophysical observations.
In part I, ab initio quantum chemistry calculations are carried out for the lowest six electronic states of naphthalene and anthracene radical cations in this two-part paper. The calculated adiabatic electronic energies are utilized to construct suitable diabatic electronic Hamiltonians in order to perform nuclear dynamics studies in part II.
Theoretical study of electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations
S. Ghanta, V. Sivaranjana Reddy and S. Mahapatra
Phys. Chem. Chem. Phys., 2011
Part I. Static aspects: DOI: 10.1039/C1CP21083A
Part II. Dynamics consequences: DOI: 10.1039/C1CP21084J
