Structure factors for tunneling ionization rates of diatomic molecules

Within the leading-order, single-active-electron, and frozen-nuclei approximation of the weak-field asymptotic theory, the rate of tunneling ionization of a molecule in an external static uniform electric field is determined by the structure factor for the highest occupied molecular orbital. We pres...

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Bibliographic Details
Published in:Atomic data and nuclear data tables 2015-05, Vol.103-104, p.4-49
Main Authors: Saito, Ryoichi, Tolstikhin, Oleg I., Madsen, Lars Bojer, Morishita, Toru
Format: Article
Language:English
Subjects:
Diatomic molecules
ELECTRIC FIELDS
ELECTRONS
HARTREE-FOCK METHOD
Hartree–Fock oribitals
IONIZATION
MOLECULAR ORBITAL METHOD
MOLECULES
NUCLEAR PHYSICS AND RADIATION PHYSICS
STRUCTURE FACTORS
TUNNEL EFFECT
Tunneling ionization
WEAK INTERACTIONS
Weak-field asymptotic theory
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Summary:Within the leading-order, single-active-electron, and frozen-nuclei approximation of the weak-field asymptotic theory, the rate of tunneling ionization of a molecule in an external static uniform electric field is determined by the structure factor for the highest occupied molecular orbital. We present the results of systematic calculations of structure factors for 40 homonuclear and heteronuclear diatomic molecules by the Hartree–Fock method using a numerical grid-based approach implemented in the program X2DHF.
ISSN:0092-640X
1090-2090
DOI:10.1016/j.adt.2015.02.001