Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of (NH3+)-N-14

作者：Yurchenko Sergei N; Thiel Walter; Carvajal Miguel; Jensen Per^*

来源：Chemical Physics, 2008, 346(1-3): 146-159.

DOI：10.1016/j.chemphys.2008.01-052

• ammonia cation
• ab initio
• potential energy surface
• dipole moment surface
• static polarizability surface
• band centers
• transition moments
• simulated rotation vibration spectrum
• theoretical Raman spectrum

We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of NH3+ together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment and polarizability surface of (NH3+)-N-14. These electronic properties have been computed on a large grid of molecular geometries. A number of newly calculated band centers are presented along with the associated electric-dipole transition moments. We further report the first calculation of vibrational matrix elements of the polarizability tensor components for (NH3+)-N-14; these matrix elements determine the intensities of Raman transitions. In addition, the rovibrational absorption spectra of the nu(2), nu(3), nu(4), 2 nu(2) - nu(2), and nu(2) + nu(3) - nu(2) bands have been simulated.

• 出版日期2008-5-4