Adiabatic potential energy surfaces for the low-energy collisional dynamics of C(+)((2)P) ions with H2 molecules
Matteo Bonfanti1, Gian Franco Tantardini, Rocco Martinazzo
1Dipartimento di Chimica, Università degli Studi di Milano , v. Golgi 19, 20133 Milano, Italy.
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.
More Related Videos
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Related Concept Videos
Molecular Orbital Theory II
Force and Potential Energy in One Dimension
The Born-Haber Cycle
Hess's Law
π Molecular Orbitals of the Allyl Cation and Anion
Energy Diagrams, Transition States, and Intermediates
