Elsevier

Chemical Physics Letters

Volume 231, Issue 1, 16 December 1994, Pages 9-12
Chemical Physics Letters

Vibrational motion in the X3g state of N3+

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Abstract

We have generated an ab initio near-equilibrium three-dimensional potential energy function for the X3g state of N3+ using highly correlated multireference configuration interaction wavefunctions. The nuclear motion problem has been solved variationally and the vibrational energy levels up to 3000 cm−1 are given. The antisymmetric stretch wavenumber has been calculated to be 929 cm−1, and the symmetric stretch wavenumber to be 1190 cm−1, 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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