We present a methodology for the theoretical evaluation of infrared intensities for molecules in solution in the polarizable continuum model (PCM) framework. In particular we focus on the calculation of terms related to the solvent polarization induced by the probing field (cavity field term) and on their dependence on the cavity geometry. Numerical tests for few model molecules have been done and compared with semiclassical models
In this work we discuss how environmental effects on vibrational transition moment directions for mo...
In this work we discuss how environmental effects on vibrational transition moment directions for mo...
In this work we discuss how environmental effects on vibrational transition moment directions for mo...
We present a methodology for the theoretical evaluation of infrared intensities for molecules in sol...
We present a methodology for the theoretical evaluation of infrared intensities for molecules in sol...
We present a methodology for the theoretical evaluation of infrared intensities for molecules in sol...
We present a nonequilibrium approach to the analytical evaluation of infrared frequencies and intens...
We present a nonequilibrium approach to the analytical evaluation of infrared frequencies and intens...
We present a nonequilibrium approach to the analytical evaluation of infrared frequencies and intens...
A methodology for the theoretical evaluation of vibrational Raman scattering intensities for molecul...
A methodology for the theoretical evaluation of vibrational Raman scattering intensities for molecul...
We present a nonequilibrium approach to the analytical evaluation of infrared frequencies and intens...
A methodology for the theoretical evaluation of vibrational Raman scattering intensities for molecul...
A methodology for the theoretical evaluation of vibrational Raman scattering intensities for molecul...
We present a newly developed and implemented methodology to perturbatively evaluate anharmonic vibra...
In this work we discuss how environmental effects on vibrational transition moment directions for mo...
In this work we discuss how environmental effects on vibrational transition moment directions for mo...
In this work we discuss how environmental effects on vibrational transition moment directions for mo...
We present a methodology for the theoretical evaluation of infrared intensities for molecules in sol...
We present a methodology for the theoretical evaluation of infrared intensities for molecules in sol...
We present a methodology for the theoretical evaluation of infrared intensities for molecules in sol...
We present a nonequilibrium approach to the analytical evaluation of infrared frequencies and intens...
We present a nonequilibrium approach to the analytical evaluation of infrared frequencies and intens...
We present a nonequilibrium approach to the analytical evaluation of infrared frequencies and intens...
A methodology for the theoretical evaluation of vibrational Raman scattering intensities for molecul...
A methodology for the theoretical evaluation of vibrational Raman scattering intensities for molecul...
We present a nonequilibrium approach to the analytical evaluation of infrared frequencies and intens...
A methodology for the theoretical evaluation of vibrational Raman scattering intensities for molecul...
A methodology for the theoretical evaluation of vibrational Raman scattering intensities for molecul...
We present a newly developed and implemented methodology to perturbatively evaluate anharmonic vibra...
In this work we discuss how environmental effects on vibrational transition moment directions for mo...
In this work we discuss how environmental effects on vibrational transition moment directions for mo...
In this work we discuss how environmental effects on vibrational transition moment directions for mo...