{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,3]],"date-time":"2026-03-03T22:08:16Z","timestamp":1772575696125,"version":"3.50.1"},"reference-count":45,"publisher":"AIP Publishing","issue":"15","funder":[{"name":"Foundation for Science and Technology, Portugal","award":["UI0313B\/QUI\/2020"],"award-info":[{"award-number":["UI0313B\/QUI\/2020"]}]},{"name":"Foundation for Science and Technology, Portugal","award":["UI0313P\/QUI\/2020"],"award-info":[{"award-number":["UI0313P\/QUI\/2020"]}]},{"name":"Foundation for Science and Technology, Portugal","award":["LA\/P\/0056\/2020"],"award-info":[{"award-number":["LA\/P\/0056\/2020"]}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,4,21]]},"abstract":"<jats:p>A diabatic potential energy matrix (DPEM) for the two lowest states of BeH2+ has been constructed using the combined-hyperbolic-inverse-power-representation (CHIPR) method. By imposing symmetry constraints on the coefficients of polynomials, the complete nuclear permutation inversion symmetry is correctly preserved in the CHIPR functional form. The symmetrized CHIPR functional form is then used in the diabatization by ansatz procedure. The ab\u00a0initio energies are reproduced with satisfactory accuracy. In addition, the CHIPR-based DPEM also reproduces the local topology of a conical intersection. Future work will focus on a complete four-state diabatic representation with emphasis on the long-range interactions and spin\u2013orbit couplings, which will enable accurate quantum scattering calculations for the Be+(2P) + H2 \u2192 BeH+(X1\u03a3+) + H(2S) reaction.<\/jats:p>","DOI":"10.1063\/5.0200732","type":"journal-article","created":{"date-parts":[[2024,4,16]],"date-time":"2024-04-16T11:14:21Z","timestamp":1713266061000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":5,"title":["Accurate diabatization based on combined-hyperbolic-inverse-power-representation: 1,2 2<i>A<\/i>\u2032 states of BeH2+"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3723-4233","authenticated-orcid":false,"given":"Yafu","family":"Guan","sequence":"first","affiliation":[{"name":"State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences 1 , Dalian 116023, People\u2019s Republic of China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0757-6745","authenticated-orcid":false,"given":"Qun","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences 1 , Dalian 116023, People\u2019s Republic of China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1501-3317","authenticated-orcid":false,"given":"Ant\u00f3nio J. 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