Application of the DVR method to the vibration-rotation spectrum of N2O: derivation of the dipole moment derivatives in Radau coordinates
作者： M. Jacon , L. Daumont , J.-L. Teffo
DOI: 10.1016/S0022-4073(03)00013-X
关键词:
摘要: Abstract The rovibrational line intensities of the N 2 O molecule in its ground electronic state have been used to determine dipole moment derivatives using a fitting procedure. wavefunctions calculation made Discrete Variable Representation method Radau coordinates and an available potential energy surface. resulting are compared previous ones obtained normal approach.
harvard.edu
elsevier.com
sci-hub.se 参考文章(27)
H. H. Nielsen, G. Tarrago, G. Amat, Rotation-vibration of polyatomic molecules;: Higher order energies and frequencies of spectral transitions ,(1971)
A. Campargue, G. Weirauch, S.A. Tashkun, V.I. Perevalov, J.-L. Teffo, Overtone Spectroscopy of N2O between 10 000 and 12 000 cm−1: A Test of the Polyad Approach Journal of Molecular Spectroscopy. ,vol. 209, pp. 198- 206 ,(2001) , 10.1006/JMSP.2001.8414
David W. Schwenke, On the computation of ro-vibrational energy levels of triatomic molecules Computer Physics Communications. ,vol. 70, pp. 1- 14 ,(1992) , 10.1016/0010-4655(92)90086-E
P.C. Ojha, R.S. Berry, On adiabatic separation of stretching and bending vibrations Molecular Physics. ,vol. 63, pp. 909- 919 ,(1988) , 10.1080/00268978800100651
Kenneth G. Brown, Willis B. Person, Preliminary interpretation of the infrared intensities of combination and difference bands of N2O and CO2. The Journal of Chemical Physics. ,vol. 65, pp. 2367- 2370 ,(1976) , 10.1063/1.433350
A. S. Dickinson, P. R. Certain, Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems Journal of Chemical Physics. ,vol. 49, pp. 4209- 4211 ,(1968) , 10.1063/1.1670738
Jose Zuniga, Adolfo Bastida, Mercedes Alacid, Alberto Requena, HYPERSPHERICAL KINEMATIC VIBRATIONAL COORDINATES FOR LINEAR TRIATOMIC MOLECULES The Journal of Physical Chemistry. ,vol. 99, pp. 11051- 11060 ,(1995) , 10.1021/J100028A003
H. Vilanove, M. Jacon, Discrete variable representation method applied to the determination of rotation-vibration bound states of NO2 International Journal of Quantum Chemistry. ,vol. 62, pp. 199- 211 ,(1997) , 10.1002/QUA.560550506
E.I. Lobodenko, V.I. Perevalov, O.M. Lyulin, J.-L. Teffo, Dipole-Moment Derivatives of Nitrous Oxide. Journal of Molecular Spectroscopy. ,vol. 205, pp. 239- 247 ,(2001) , 10.1006/JMSP.2000.8269
José Zùñiga, Mercedes Alacid, Adolfo Bastida, Alberto Requena, Variational calculations of vibrational states of N2O using hyperspherical normal coordinates Journal of Chemical Physics. ,vol. 105, pp. 6099- 6110 ,(1996) , 10.1063/1.472469