PMID: 11605280Oct 19, 2001Paper

Internal rotation in NH4(+)-Rg dimers (Rg = He, Ne, Ar): potential energy surfaces and IR spectra of the nu 3 band

Faraday Discussions
N M LakinO Dopfer

Abstract

The intermolecular potential energy surfaces for the electronic ground states of the ammonium ion-rare gas dimers NH4(+)-He and NH4(+)-Ne are calculated at the MP2 and CCSD(T)/aug-cc-pVXZ (X = D/T/Q) levels of theory. The global minima of both potentials correspond to proton (vertex)-bound structures, Re = 3.13 A, De = 171 cm-1 (He) and Re = 3.21 A, De = 302 cm-1 (Ne). The face- and edge-bound structures are local minima and transition states for the internal rotation dynamics, corresponding to barriers of approximately 20 (He) and 50 cm-1 (Ne). The ab initio potentials are employed in numerical solutions to the rotation-intermolecular vibration Hamiltonian to determine the term values and the rotational and distortion constants for the lowest bound levels in the intramolecular ground vibrational state of both complexes. The results are used to assess the accuracy of two-dimensional (fixed-R) representations of the potentials for determining the internal rotor levels in the ground and nu 3 vibrational states. This model is employed to produce simulations of the IR nu 3 transitions, which are compared to the experimental spectra recorded using photofragmentation spectroscopy. In the case of NH4(+)-Ne the potential parameters are...Continue Reading

Citations

Nov 26, 2015·The Journal of Physical Chemistry. a·Juraj JasikJana Roithova
Sep 17, 2015·The Journal of Chemical Physics·Antoine MassonThomas R Rizzo
Nov 20, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Aude BouchetOtto Dopfer

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