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Title: Influence of permanent dipole and dynamic core-electron polarization on tunneling ionization of polar molecules

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1343463
Grant/Contract Number:
FG02-86ER13491
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review A
Additional Journal Information:
Journal Volume: 95; Journal Issue: 2; Related Information: CHORUS Timestamp: 2017-02-10 22:09:21; Journal ID: ISSN 2469-9926
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Hoang, Van-Hung, Zhao, Song-Feng, Le, Van-Hoang, and Le, Anh-Thu. Influence of permanent dipole and dynamic core-electron polarization on tunneling ionization of polar molecules. United States: N. p., 2017. Web. doi:10.1103/PhysRevA.95.023407.
Hoang, Van-Hung, Zhao, Song-Feng, Le, Van-Hoang, & Le, Anh-Thu. Influence of permanent dipole and dynamic core-electron polarization on tunneling ionization of polar molecules. United States. doi:10.1103/PhysRevA.95.023407.
Hoang, Van-Hung, Zhao, Song-Feng, Le, Van-Hoang, and Le, Anh-Thu. Fri . "Influence of permanent dipole and dynamic core-electron polarization on tunneling ionization of polar molecules". United States. doi:10.1103/PhysRevA.95.023407.
@article{osti_1343463,
title = {Influence of permanent dipole and dynamic core-electron polarization on tunneling ionization of polar molecules},
author = {Hoang, Van-Hung and Zhao, Song-Feng and Le, Van-Hoang and Le, Anh-Thu},
abstractNote = {},
doi = {10.1103/PhysRevA.95.023407},
journal = {Physical Review A},
number = 2,
volume = 95,
place = {United States},
year = {Fri Feb 10 00:00:00 EST 2017},
month = {Fri Feb 10 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevA.95.023407

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  • Through the use of a molecular pseudopotential method, we determine the a approximate magnitudes of errors that result when electron affinity determinations of polar negative ions are made through ab initio calculations in which the use of a given basis set yields inappropriate values for permanent and induced dipole moments of the neutral molecule. These results should prove useful in assessing the adequacy of basis sets in ab initio calculations of molecular electron affinities for simple linear polar molecules.
  • In this study, we investigate the structure of the polar alkali-metal-atom-strontium diatomic molecules as possible candidates for the realization of samples of ultracold polar molecular species not yet investigated experimentally. Using a quantum chemistry approach based on effective core potentials and core polarization potentials, we model these systems as effective three-valence-electron systems, allowing for calculation of electronic properties with full configuration interaction. The potential curve and the permanent dipole moment of the {sup 2}{Sigma}{sup +} ground state are determined as functions of the internuclear distance for LiSr, NaSr, KSr, RbSr, and CsSr molecules. These molecules are found to exhibit amore » significant permanent dipole moment, though smaller than those of the alkali-metal-atom-Rb molecules.« less
  • In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Åmore » and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.« less
  • The formulation of the parabolic adiabatic expansion approach to the problem of ionization of atomic systems in a static electric field, originally developed for the axially symmetric case [Phys. Rev. A 82, 023416 (2010)], is generalized to arbitrary potentials. This approach is used to rederive the asymptotic theory of tunneling ionization in the weak-field limit. In the atomic case, the resulting formulas for the ionization rate coincide with previously known results. In addition, the present theory accounts for the possible existence of a permanent dipole moment of the unperturbed system and, hence, applies to polar molecules. Accounting for dipole effectsmore » constitutes an important difference of the present theory from the so-called molecular Ammosov-Delone-Krainov theory. The theory is illustrated by comparing exact and asymptotic results for a set of model polar molecules and a realistic molecular ion HeH{sup 2+} in the 2p{sigma} state.« less
  • We report the results of a theoretical study of low-energy electron-NH{sub 3} scattering in which target polarization effects are included by using an {ital ab} {ital initio} optical potential. The calculations employ the complex Kohn variational technique and are undertaken at both the static-exchange and polarized-self-consistent-field levels. Particular attention is paid to the complications attending electron scattering from target molecules that possess a permanent dipole moment. We describe the steps necessary to extract meaningful differential cross sections from fixed-nuclei calculations that ignore the rotational motion of the target. Good agreement is found between our results and recent experimental measurements.