Nonlinear polarization and ionization in O2: metastable electronic state model.

We present a computational model for the nonlinear response of molecular oxygen exposed to strong mid-wavelength and long-wavelength infrared optical fields. Based on a non-Hermitian approach utilizing metastable electronic states, the nonlinear polarization and strong-field ionization are described as intimately connected properties. Good agreement with the measured nonlinear index and ionization rates is shown, and parameterized response functions are provided to facilitate applications in large-scale simulations of infrared optical pulses interacting with gaseous media.

Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum.

A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with arbitrary angular momentum is presented. The calculations are checked on several excited states of three and four electron systems. The presented formalism can be used as unified framework for high accuracy calculations of properties of small atoms and molecules.