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Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work [Liu et al., J. Chem. Phys. 159, 114111 (2023)] through improved selection of molecular electronic configurations maintaining a fine grid of 1a0 over a wide range of bond lengths and accurate treatment of spin\u2013orbit couplings. Non-adiabatic coupling matrix elements are calculated with the three-point central difference method near each avoided crossing to estimate the exact crossing point Rx and coupling parameter Hif, which are inputs to the multi-channel Landau\u2013Zener theory to calculate the electron transition probability. Our approach is applied to estimate the mutual neutralization rate constants for the following ion pairs: Ar+\u2013Cl\u2212,\u00a0Ar+\u2013Br\u2212,\u00a0Ar+\u2013I\u2212 at \u223c133\u00a0Pa. Our predictions are compared against the experimental data reported by Shuman et al. [J. Chem. Phys. 140, 044304 (2014)]. It is seen that the improvement in the electronic structure calculation results in excellent agreement between the simulation results and the available experimental data to within a factor of \u223c2 or \u223c\u00b150%.<\/jats:p>","DOI":"10.1063\/5.0250048","type":"journal-article","created":{"date-parts":[[2025,3,3]],"date-time":"2025-03-03T13:10:54Z","timestamp":1741007454000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Calculation of ion\u2013ion mutual neutralization rate constants using Landau\u2013Zener theory coupled with trajectory simulations for Ar<b>+<\/b>\u2013Cl\u2212, Br\u2212, I\u2212"],"prefix":"10.1063","volume":"162","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-0136-5825","authenticated-orcid":false,"given":"Mrittika","family":"Roy","sequence":"first","affiliation":[{"name":"Department of Mechanical Engineering, The University of Memphis 1 , Memphis, Tennessee 38152,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0435-2006","authenticated-orcid":false,"given":"Nathan J.","family":"DeYonker","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The University of Memphis 2 , Memphis, Tennessee 38152,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2807-8518","authenticated-orcid":false,"given":"Ranganathan","family":"Gopalakrishnan","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering, The University of Memphis 1 , Memphis, Tennessee 38152,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2025,3,3]]},"reference":[{"key":"2025030313103522400_c1","doi-asserted-by":"publisher","first-page":"320302","DOI":"10.15011\/ijmsa.32.320302","volume":"32","year":"2015","journal-title":"Int. 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