RT Journal Article
T1 Dipole moment and intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experiment
A1 Yurchenko, Sergei N.
A1 Carvajal Zaera, Miguel
A1 Thiel, W.
A1 Lin, Hain
A1 Jensen, Per
K1 Análisis espectral
K1 Vibración
AB We report here theoretical values for the transition moments of an extensive set of vibrationalbands in the electronic ground state of 14NH3. For selected bands, we have further made detailedsimulations of the rotational structure. The calculations are carried out by means of recentlydeveloped computational procedures for describing the nuclear motion and are based on a high-level ab initio potential energy surface, and high-level dipole moment surfaces, for the electronicground state of NH3. The reported theoretical intensity values are compared to, and found to agreevery well with, corresponding experimental results. It is believed that the computational method, inconjunction with high-quality ab initio potential energy and dipole moment surfaces, can simulaterotation-vibration spectra of XY3 pyramidal molecules prior to observation with su±cient accuracyto facilitate the observation of these spectra. By degrading the accuracy of selected elements of thecalculations, we have also investigated the in°uence of customary approximations on the computedintensity values.
PB American Institute of Physics
SN 1089-7690
YR 2005
FD 2005-03
LK http://hdl.handle.net/10272/5421
UL http://hdl.handle.net/10272/5421
LA eng
NO Yurchenko, S.N., Carvajal  Zaera, M., Thiel, W., Lin, H., Jensen, P.: "Dipole moment and intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experiment". Journal of Chemical Physics. Vol. 122, n. 10 (2005). ISSN 1089-7690
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026