PMID: 9446770Feb 3, 1998Paper

An ab Initio Study of the NH2+ Absorption Spectrum

Journal of Molecular Spectroscopy
G OsmannW P Kraemer

Abstract

In a previous publication (1997. P. Jensen, J. Mol. Spectrosc. 181, 207-214), rotation-vibration energy levels for the electronic ground state X3B1 of the amidogen ion, NH2+, were predicted using the MORBID Hamiltonian and computer program with an ab initio potential energy surface. In the present paper we calculate a new ab initio potential energy surface for the X3B1 state, and we calculate ab initio the potential energy surfaces of the a1A1 and b1B1 excited singlet electronic states (which become degenerate as a 1Delta state at linearity). We use the multireference configuration interaction (MR-CI) level of theory with molecular orbital bases that are optimized separately for each state by complete-active-space SCF (CASSCF) calculations. For the X state we use the MORBID Hamiltonian and computer program to obtain the rotation-vibration energies. For the a and b excited singlet electronic states we calculate the rovibronic energy levels using the RENNER Hamiltonian and computer program. We also calculate ab initio the dipole moment surfaces for the X, a, and b electronic states, and the out-of-plane transition moment surface for the b <-- a electronic transition. We use this information to simulate absorption spectra within X...Continue Reading

Citations

Jun 16, 2006·The Journal of Chemical Physics·S WillitschF Merkt
Sep 25, 2012·The Journal of Chemical Physics·Degao PengWeitao Yang
Apr 10, 2021·The Journal of Chemical Physics·Jan-Niklas Boyn, David A Mazziotti
Apr 22, 2015·The Journal of Physical Chemistry. a·Yang YangWeitao Yang
May 23, 2017·The Journal of Physical Chemistry. a·Paul M Zimmerman

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