Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson–Fischer point in bond dissociation?

Cunha, Leonardo A.; Lee, Joonho; Hait, Diptarka; McCurdy, C. William; Head-Gordon, Martin

doi:10.1063/5.0054387

Title: Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson–Fischer point in bond dissociation?

Journal Article · Tue Jul 06 00:00:00 EDT 2021 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0054387· OSTI ID:1899333

Cunha, Leonardo A. ^[1]; Lee, Joonho ^[2]; Hait, Diptarka ^[1]; McCurdy, C. William ^[3]; Head-Gordon, Martin ^[1]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Columbia Univ., New York, NY (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Davis, CA (United States)

Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may lead to physically unreasonable potential energy surfaces. On the other hand, lifting these constraints leads to the so-called broken symmetry solutions that usually provide better energetics, at the cost of losing information about good quantum numbers that describe the state of the system. This behavior has previously been extensively studied in the context of bond dissociation. Here, this paper studies the behavior of different classes of HF spin polarized solutions (restricted, unrestricted, and generalized) in the context of ionization by strong static electric fields. We find that, for simple two electron systems, unrestricted Hartree-Fock (UHF) is able to provide a qualitatively good description of states involved during the ionization process (neutral, singly ionized, and doubly ionized states), whereas RHF fails to describe the singly ionized state. For more complex systems, even though UHF is able to capture some of the expected characteristics of the ionized states, it is constrained to a single M_s (diabatic) manifold in the energy surface as a function of field intensity. In this case, a better qualitative picture can be painted by using generalized Hartree-Fock as it is able to explore different spin manifolds and follow the lowest solution due to lack of collinearity constraints on the spin quantization axis.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1899333

Alternate ID(s):: OSTI ID: 1805296

Journal Information:: Journal of Chemical Physics, Vol. 155, Issue 1; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Coulson-Fischer point
Ionization processes
Unrestricted Hartree-Fock
Quantum chemistry
Hartree-Fock molecular orbitals
Stark effect
Electric fields

Title: Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson–Fischer point in bond dissociation?

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