The low-energy electronic states of the CH2+ molecular ion are investigated with multireference configuration interaction calculations based on complete active space self-consistent field reference wave functions using a large C(6s5p4d3f)/H(8s6p3d1f) basis set. The focus is on the three lowest-lying states describing formation and destruction of the astrophysically relevant methylidine cation CH+. Both processes are discussed in light of the topology of the relevant potential energy surfaces and their intersections.

Adiabatic potential energy surfaces for the low-energy collisional dynamics of C+(2P) Ions with H2 molecules / M. Bonfanti, G.F. Tantardini, R. Martinazzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 118:33(2014), pp. 6595-6603. [10.1021/jp5031834]

Adiabatic potential energy surfaces for the low-energy collisional dynamics of C+(2P) Ions with H2 molecules

M. Bonfanti;G.F. Tantardini;R. Martinazzo
2014

Abstract

The low-energy electronic states of the CH2+ molecular ion are investigated with multireference configuration interaction calculations based on complete active space self-consistent field reference wave functions using a large C(6s5p4d3f)/H(8s6p3d1f) basis set. The focus is on the three lowest-lying states describing formation and destruction of the astrophysically relevant methylidine cation CH+. Both processes are discussed in light of the topology of the relevant potential energy surfaces and their intersections.
diffuse interstellar clouds; eley-rideal reactions; H-atoms; CH+ ions; molecular-hydrogen; rate coefficients; graphite surface; cross-sections; H+CH+ reaction; basis-sets
Settore CHIM/02 - Chimica Fisica
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/237895
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