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Peer-reviewedCC BYThe journal of physical chemistry. A

Testing a Potential Averaging for Quantum Inelastic Dynamics.

  • K Giri1
  • S Rana2,3
  • U Lourderaj2,3
  • N Sathyamurthy4
  • E Yurtsever5
  • K Dulitz6
  • F A Gianturco7
7 affiliations
  1. 1Department of Computational Sciences, Central University of Punjab, Bathinda, Punjab151401, India.
  2. 2School of Chemical Sciences, National Institute of Science Education and Research (NISER) Bhubaneswar, Khurda, Odisha752050, India.
  3. 3Homi Bhabha National Institute (HBNI), Training School Complex, Anushakti Nagar, Mumbai400094, India.
  4. 4Indian Institute of Science Education and Research Mohali , SAS Nagar, Punjab140306, India.
  5. 5Department of Chemistry, Koc University, 34450Istanbul, Turkey.
  6. 6Insitut für Ionenphysik und Angewandte Physik, Universität Innsbruck, 6020Innsbruck, Austria.
  7. 7Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, 6020Innsbruck, Austria.
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Abstract

To obtain the inelastic cross sections for rotation state-changing processes, two crucial ingredients are required: the intermolecular forces from ab initio quantum chemical methods and the full coupled channels (CC) treatment of the quantum scattering. The present work supports earlier work that there is a possible path which reduces the computational demands by simplifying the multidimensional potential energy surface while using the exact CC quantum dynamics to extract scattering attributes. This is applied successfully to the case of 11BN-(X2Σ+, j1) in collision with H2(X1Σg+, j2 = 0), the former being an anion of interest in laser cooling at cryogenic temperatures. The exact CC calculations of the quantum dynamics, using either the full four-dimensional (4D) potential energy surface (PES) or its two-dimensional (2D) averaging (discussed in the main text), show that quantum attributes from the two procedures turn out to be essentially the same. These findings indicate that the computational savings attained by reducing the dimensions of the PES while keeping the quantum dynamics exact are a realistic option for the case of the hydrogen molecule in its rovibrational ground state as a partner in low-temperature collision processes with molecular ionic species.

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Cite

BibTeXRIS
BibTeX
@article{giri2026testing,
  title = {{Testing a Potential Averaging for Quantum Inelastic Dynamics.}},
  author = {K Giri and S Rana and U Lourderaj and N Sathyamurthy and E Yurtsever and K Dulitz and F A Gianturco},
  journal = {The journal of physical chemistry. A},
  year = {2026},
  month = oct,
  doi = {10.1021/acs.jpca.6c03968},
  url = {https://europepmc.org/article/MED/42917601},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Testing a Potential Averaging for Quantum Inelastic Dynamics.
AU  - K Giri
AU  - S Rana
AU  - U Lourderaj
AU  - N Sathyamurthy
AU  - E Yurtsever
AU  - K Dulitz
AU  - F A Gianturco
PY  - 2026
DA  - 2026/10/01
JO  - The journal of physical chemistry. A
DO  - 10.1021/acs.jpca.6c03968
UR  - https://europepmc.org/article/MED/42917601
AB  - To obtain the inelastic cross sections for rotation state-changing processes, two crucial ingredients are required: the intermolecular forces from ab initio quantum chemical methods and the full coupled channels (CC) treatment of the quantum scattering. The present work supports earlier work that there is a possible path which reduces the computational demands by simplifying the multidimensional potential energy surface while using the exact CC quantum dynamics to extract scattering attributes. This is applied successfully to the case of 11BN-(X2Σ+, j1) in collision with H2(X1Σg+, j2 = 0), the former being an anion of interest in laser cooling at cryogenic temperatures. The exact CC calculations of the quantum dynamics, using either the full four-dimensional (4D) potential energy surface (PES) or its two-dimensional (2D) averaging (discussed in the main text), show that quantum attributes from the two procedures turn out to be essentially the same. These findings indicate that the computational savings attained by reducing the dimensions of the PES while keeping the quantum dynamics exact are a realistic option for the case of the hydrogen molecule in its rovibrational ground state as a partner in low-temperature collision processes with molecular ionic species.
SN  - 1089-5639
SN  - 1520-5215
ER  -