title: Laser control of vibrational excitation in carboxyhemoglobin: a quantum wave packet study.
abstract: A coherent control algorithm is applied to obtain complex-shaped infrared laser pulses for the selective vibrational excitation of carbon monoxide at the active site of carbonmonoxyhemoglobin, modeled by the six-coordinated iron-porphyrin-imidazole-CO complex. The influence of the distal histidine is taken into account by an additional imidazole molecule. Density-functional theory is employed to calculate a multidimensional ground-state potential energy surface, and the vibrational dynamics as well as the laser interaction is described by quantum wave-packet calculations. At each instant in time, the optimal electric field is calculated and used for the subsequent quantum dynamics. The results presented show that the control scheme is applicable to complex systems and that it yields laser pulses with complex time-frequency structures, which, nevertheless, have a clear physical interpretation.
authors.affiliation: Laboratoire Collisions, Agrégats et Réactivité, UMR 5589, Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes, Université Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse, France. christoph.meier@irsamc.ups-tlse.fr
authors.forename: Christoph
authors.initials: C
authors.lastname: Meier
authors.forename: Marie-Catherine
authors.initials: MC
authors.lastname: Heitz
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D002248:Carbon Monoxide / Q000737:chemistry; D002263:Carboxyhemoglobin / Q000737:chemistry*; D004574:Electromagnetic Fields; D007093:Imidazoles / Q000737:chemistry; D007501:Iron / Q000737:chemistry; D007834:Lasers; D008956:Models, Chemical; D011166:Porphyrins / Q000737:chemistry; D014732:Vibration
chemical_list: D007093:Imidazoles; D011166:Porphyrins; C029899:imidazole; D002248:Carbon Monoxide; D002263:Carboxyhemoglobin; D007501:Iron