RT Journal Article
T1 Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH3
A1 Yurchenko, Sergei N.
A1 Thiel, Walter
A1 Carvajal Zaera, Miguel
A1 Jensen, Per
K1 Análisis espectral
AB 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.
PB Elsevier
SN 0301-0104
YR 2008
FD 2008-05
LK http://hdl.handle.net/10272/5419
UL http://hdl.handle.net/10272/5419
LA eng
NO Yurchenko, 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 0301-0104
DS Repositorio Institucional de la Universidad de Huelva
RD 1 jun 2026