Studies of molecular hyperpolarizabilities (#beta#,#gamma#) for 4-nitroaniline (PNA). The application of quantum mechanical/Langevin dipoles/Monte Carlo (QM/LD/MCA) and sum-over-orbitals (SOO) methods

摘要

The implementation of the quantum mechanical/Langevin dipoles/Monte Carlo (QM/LD/MC) model based on discrete representation of the solvent within the framework of ab initio methods is presented. The static and frequency-dependent first-(#beta#) and second-order (#gamma#) hyperpolarizabilities of 4-nitroaniline (PNA) (in the gas-phase and in aqueous solvent) were investigated through the sum-over-orbitals (SOO) formalism.