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. BonfantiPrimo
;G.F. TantardiniSecondo
;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.File | Dimensione | Formato | |
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