Photodissociation of the carbon monoxide dication in the {sup 3}Σ{sup −} manifold: Quantum control simulation towards the C{sup 2+} + O channel
- Service de Chimie Quantique et Photophysique, Université Libre de Bruxelles (ULB), CP 160/09, B-1050 Brussels (Belgium)
- Laboratoire Collisions Agrégats Réactivité, UMR 5589, IRSAMC, Université Toulouse III Paul Sabatier, Bât. 3R1b4, Toulouse (France)
The photodissociation and laser assisted dissociation of the carbon monoxide dication X{sup 3}Π CO{sup 2+} into the {sup 3}Σ{sup −} states are investigated. Ab initio electronic structure calculations of the adiabatic potential energy curves, radial nonadiabatic couplings, and dipole moments for the X {sup 3}Π state are performed for 13 excited {sup 3}Σ{sup −} states of CO{sup 2+}. The photodissociation cross section, calculated by time-dependent methods, shows that the C{sup +} + O{sup +} channels dominate the process in the studied energy range. The carbon monoxide dication CO{sup 2+} is an interesting candidate for control because it can be produced in a single, long lived, v = 0 vibrational state due to the instability of all the other excited vibrational states of the ground {sup 3}Π electronic state. In a spectral range of about 25 eV, perpendicular transition dipoles couple this {sup 3}Π state to a manifold of {sup 3}Σ{sup −} excited states leading to numerous C{sup +} + O{sup +} channels and a single C{sup 2+} + O channel. This unique channel is used as target for control calculations using local control theory. We illustrate the efficiency of this method in order to find a tailored electric field driving the photodissociation in a manifold of strongly interacting electronic states. The selected local pulses are then concatenated in a sequence inspired by the “laser distillation” strategy. Finally, the local pulse is compared with optimal control theory.
- OSTI ID:
- 22493158
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
97 MATHEMATICAL METHODS AND COMPUTING
CARBON IONS
CARBON MONOXIDE
COMPARATIVE EVALUATIONS
CONTROL THEORY
CROSS SECTIONS
DIAGRAMS
DIPOLE MOMENTS
DIPOLES
DISSOCIATION
EFFICIENCY
ELECTRIC FIELDS
ELECTRONIC STRUCTURE
OPTIMAL CONTROL
OXYGEN IONS
PHOTOLYSIS
POTENTIAL ENERGY
PULSES
SIMULATION
TIME DEPENDENCE
VIBRATIONAL STATES