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All stationary points reported for these ten dimer systems are fully optimized utilizing the MP2 and CCSD(T) ab\u00a0initio methods in conjunction with quadruple-\u03b6 correlation-consistent basis sets augmented with diffuse functions, and their nature is verified by harmonic vibrational frequency computations. The electronic dissociation energies (De) for all ten global minima are evaluated near the CCSD(T) complete basis set (CBS) limit via extrapolation schemes. These values are 19.11, 8.32, 7.38, and 6.22 kJ mol\u22121 for the homogeneous dimers of HF, HCl, HBr, and HI, respectively. For the heterogeneous pairs, the lighter hydrogen halide is consistently the donor in the global minimum configuration, with De ranging from 12.23 kJ mol\u22121 for HCl\u22efHF to 7.22 kJ mol\u22121 for HI\u22efHBr near the CCSD(T) CBS limit. Interestingly, not all heterodimer donor\/acceptor permutations correspond to minima. For example, the HCl\u22efHBr configuration is identified as a local minimum at all levels of theory employed in this investigation, whereas the in-plane barrier for donor\/acceptor exchange vanishes for HCl\u22efHI and HBr\u22efHI when larger quadruple-\u03b6 basis sets are utilized. For the seven dimer systems containing Br and\/or I, the structures, energetics, and vibrational frequencies computed using conventional valence-only electron correlation procedures are similar to those obtained using an expanded valence treatment that includes the (n \u2212 1)d subvalence electrons associated with Br and I.<\/jats:p>","DOI":"10.1063\/5.0267887","type":"journal-article","created":{"date-parts":[[2025,4,8]],"date-time":"2025-04-08T10:46:24Z","timestamp":1744109184000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Systematic characterization of the homogeneous and heterogeneous hydrogen halide dimers"],"prefix":"10.1063","volume":"162","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0484-8765","authenticated-orcid":false,"given":"Yuan","family":"Xue","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of Mississippi 1 , University, Mississippi 38677,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3933-2200","authenticated-orcid":false,"given":"Gregory S.","family":"Tschumper","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Missouri University of Science and Technology 2 , Rolla, Missouri 65409,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2025,4,8]]},"reference":[{"key":"2025040806180406600_c1","doi-asserted-by":"publisher","first-page":"2760","DOI":"10.1002\/asia.201900717","article-title":"The nature of hydrogen bonds: A delineation of the role of different energy components on hydrogen bond strengths and lengths","volume":"14","year":"2019","journal-title":"Chem. - Asian J."},{"key":"2025040806180406600_c2","doi-asserted-by":"publisher","first-page":"e1477","DOI":"10.1002\/wcms.1477","article-title":"Hydrogen bond design principles","volume":"10","year":"2020","journal-title":"WIREs Comput. 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F.\n            Stanton\n          , J.Gauss, L.Cheng, M. E.Harding, D. A.Matthews, and P. G.Szalay, CFOUR, coupled-cluster techniques for computational chemistry, a quantum-chemical program package, With contributions from A. A.Auer, R. J.Bartlett, U.Benedikt, C.Berger, D. E.Bernholdt, Y. J.Bomble, L.Cheng, O.Christiansen, M.Heckert, O.Heun, C.Huber, T.-C.Jagau, D.Jonsson, J.Jus\u00e9lius, K.Klein, W. J.Lauderdale, D. A.Matthews, T.Metzroth, L. A.M\u00fcck, D. P.O\u2019Neill, D. R.Price, E.Prochnow, K.Ruud, F.Schiffmann, W.Schwalbach, S.Stopkowicz, A.Tajti, J.V\u00e1zquez, F.Wang, J. D.Watts, and the integral packages MOLECULE (J.Alml\u00f6f and P. R.Taylor) and PROPS (P. R.Taylor) and ABACUS (T.Helgaker, H. J. Aa.Jensen, P.J\u00f8rgensen, and J.Olsen) and ECP routines byA. V.Mitin and C.van W\u00fcllen. 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