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oai:figshare.com:article/33974173 2026-09-23T15:34:45Z category_4 category_915 category_21 category_873 category_931 portal_63 item_type_3 month_year_09_2026

Testing a Potential Averaging for Quantum Inelastic Dynamics K. Giri (765168) S. Rana (23360044) U. Lourderaj (2332693) N. Sathyamurthy (765170) E. Yurtsever (2545057) K. Dulitz (25098496) F. A. Gianturco (10700171) Biochemistry Physical Sciences not elsewhere classified Biotechnology Chemical Sciences not elsewhere classified Information Systems not elsewhere classified molecular ionic species inelastic cross sections rovibrational ground state quantum chemical methods potential energy surface full coupled channels computational savings attained ab initio </ two procedures turn two crucial ingredients quantum inelastic dynamics quantum dynamics exact extract scattering attributes exact cc calculations 2 </ sup 11 </ sup 1 </ sup temperature collision processes 2 </ sub quantum dynamics quantum scattering quantum attributes x </ rotation state j </ g </ full four computational demands changing processes >< sup sub >< realistic option potential averaging possible path laser cooling intermolecular forces hydrogen molecule findings indicate cryogenic temperatures applied successfully >< sub 0 ), To obtain the inelastic cross sections for rotation state-changing processes, two crucial ingredients are required: the intermolecular forces from <i>ab initio</i> 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^–(<i>X</i>²Σ⁺, <i>j</i>₁) in collision with H₂(<i>X</i>¹Σ_<i>g</i>⁺, <i>j</i>₂ = 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. 2026-09-23T00:00:00Z Dataset Dataset 10.1021/acs.jpca.6c03968.s001 https://figshare.com/articles/dataset/Testing_a_Potential_Averaging_for_Quantum_Inelastic_Dynamics/33974173 CC BY-NC 4.0