Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH3

摘要

We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potentialenergy surface for the electronic ground state of NH+3 together with the correspondingCCSD(T)/aug-cc-pVTZ dipole moment and polarizability surface of 14NH+3 .These electronic properties have been computed on a large grid of molecular geometries.A number of newly calculated band centers are presented along with theassociated electric dipole transition moments. We further report the rst calculationof vibrational matrix elements of the polarizability tensor components for 14NH+3 ;these matrix elements determine the intensities of Raman transitions. In addition,the rovibrational absorption spectra of the v2, v3, v4, 2v2 -v2, and v2 + v3 -v2bands have been simulated.