ISSN:
1432-2234
Keywords:
Potential energy functions
;
NH 2 +
;
Rotational-vibrational spectra
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The three-dimensional potential energy functions have been calculated from highly correlated multireference configuration interaction electronic wavefunctions for theX 3 B 1,a 1 A 1, andb 1 B 1 states of the NH 2 + ion. For the quasi-linear electronic ground state this information and the electric dipole moment functions have been used to calculate spectroscopic constants, line intensities and rotationally resolved absorption spectra. For thea 1 A 1-b 1 B 1 bent/quasi-linear Renner-Teller system ro-vibronic energy levels have been obtained from a variational approach accounting for anharmonicity, rotation-vibration and electronic angular momenta coupling effects. The vibronic levels are given for energies up to 13 500 cm−1 for the bending levels and up to 8000 cm−1 for the stretching and combination levels.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113525
