Coupled-cluster treatment of molecular strong-field ionization

Abstract

Ionization rates and Stark shifts of H${}_2$, CO, O${}_2$, H${}_2$O, and CH${}_4$ in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with complex-scaled exponent. Consideration of electron correlation is found to be of great importance even for a qualitatively correct description of the dependence of ionization rates and Stark shifts on the strength and orientation of the external field. The analysis of the second moments of the molecular charge distribution suggests a simple criterion for distinguishing tunnel and barrier suppression ionization in polyatomic molecules.

arXiv comment23 pages in preprint format including 6 figures

References in corpus (4)

• Multiorbital tunneling ionization of the CO molecule
• Dynamic core polarization in strong-field ionization of CO molecules
• Photoionization of few electron systems with a hybrid Coupled Channels approach
• Stark resonance parameters for the $3a_1$ orbital of the water molecule

Cited by in corpus (5)

• Molecular Auger Decay Rates from Complex-Variable Coupled-Cluster Theory
• General Time-Dependent Configuration-Interaction Singles I: The Molecular Case
• Quantum Computing for Atomic and Molecular Resonances
• Partial-wave approach to the Stark resonance problem of the water molecule
• Exploring Spin Symmetry-Breaking Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond Dissociation?