Polyatomic ab Initio Complex Potential
Energy Surfaces: Illustration of Ultracold Collisions
Version 2 2017-03-29, 20:45
Version 1 2017-03-29, 20:44
Posted on 2017-03-29 - 20:45
Resonances
are metastable states that decay after a finite period
of time. These states play a role in many physical processes. For
example, in recent cold collision experiments, autoionization from
a resonance state was observed. Complementing such observations with
theory provides insight into the reaction dynamics under study. Theoretical
investigation of autoionization processes is enabled via complex potential
energy surfaces (CPESs), where the real and imaginary parts, respectively,
provide the energy and decay rate of the system. Unfortunately, calculation
of ab initio polyatomic CPESs are cumbersome; hence,
they are not in abundance. Here, we present an ab initio polyatomic CPES utilizing a recently developed approach, which makes
such calculations feasible. This CPES helps interpret the autoionization
process observed in the He(23S) + H2 collision.
From the behavior of the calculated CPES we can conclusively determine
the nature of the autoionization process. Moreover, this CPES was
used to generate reaction rates for the collision of He with ortho-
and para-H2. These reaction rates are obtained from first
principles. The results show a remarkable agreement with the cold
collision experimental measurements, which demonstrates the robustness
of our method. Hereby, we provide a computational tool for designing
and interpreting new types of experiments that involve resonance states,
e.g., in nucleobase damages (DNA or RNA) or in interatomic (intermolecular)
Coulombic decay.
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Bhattacharya, Debarati; Ben-Asher, Anael; Haritan, Idan; Pawlak, Mariusz; Landau, Arie; Moiseyev, Nimrod (2017). Polyatomic ab Initio Complex Potential
Energy Surfaces: Illustration of Ultracold Collisions. ACS Publications. Collection. https://doi.org/10.1021/acs.jctc.7b00083
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AUTHORS (6)
DB
Debarati Bhattacharya
AB
Anael Ben-Asher
IH
Idan Haritan
MP
Mariusz Pawlak
AL
Arie Landau
NM
Nimrod Moiseyev