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Vibrational motion in the X3∑g− state of N3+

✍ Scribed by G. Chambaud; P. Rosmus; F. Bennett; J.P. Maier; A. Spielfiedel


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
332 KB
Volume
231
Category
Article
ISSN
0009-2614

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✦ Synopsis


We have generated an ab initio near-equilibrium three-dimensional potential energy function for the X3X, state of N: using highly correlated multireference configuration interaction wavefunctions. The nuclear motion problem has been solved variationally and the vibrational energy levels up to 3000 cm-' are given. The antisymmetric stretch wavenumber has been calculated to be 929 cm-', and the symmetric stretch wavenumber to be 1190 cm -l, in opposite order to that calculated previously. The flat shape of the potential along the asymmetric displacement coordinate leads to strong anharmonic resonances.


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