Ab initio simulation of UV/visabsorption spectra for atmospheric modeling: method design for medium-sized molecules
Abstract
A procedure is presented to obtain accurate absorption cross-sections for dissociative excited states. The focus is the ability to approximate many vibrational degrees of freedom while maintaining a minimal computational time. The vibrational Hamiltonian for bound and unbound surfaces is solved within a discrete variable representation (DVR) framework. Properties and energies of excited states are computed using electron correlated singles and doubles equation-of-motion (