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

Yurchenko, Sergei N.Thiel, WalterCarvajal Zaera, MiguelJensen, Per2011-12-212011-12-212008-05Yurchenko, S.N., Thiel, W., Carvajal Zaera, M., Jensen, P.: "Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH13". Chemical Physics. Vol. 346, n. 1-3, p. 146-159 (2008). ISSN 0301-01040301-0104http://hdl.handle.net/10272/5419We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of NH+3 together with the corresponding CCSD(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 the associated electric dipole transition moments. We further report the rst calculation of 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 -v2 bands have been simulated.engAtribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/Análisis espectralCorrelated molecular calculationsGaussian-basis setsRotation-vibration motionPhotoelectron-spectroscopyDispersion spectraAb initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH3journal article10.1016/j.chemphys.2008.01.052open access