Theoretical rotational-vibrational spectra of theX
3
B
1,a
1
A
1 andb
1
B
1 states of NH
2
+ |
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Authors: | G Chambaud W Gabriel T Schmelz P Rosmus A Spielfiedel N Feautrier |
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Institution: | (1) Fachbereich Chemie der Universität, D-60439 Frankfurt, Germany;(2) Observatoire de Paris, DAMAp, F-92195 Meudon, France;(3) Present address: Départment Matériaux, Université de Marne la Vallée, F-93160 Noisy le Grand, France |
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Abstract: | 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.Dedicated in the honor of Prof. Werner Kutzelnigg |
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Keywords: | Potential energy functions NH
2
+ Rotational-vibrational spectra |
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