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We calculate non-adiabatic coupling terms among the lowest three singlet states of H3+ system (11A\u2032, 21A\u2032, and 31A\u2032) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D+ + H2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H3+. We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.<\/jats:p>","DOI":"10.1063\/1.4998406","type":"journal-article","created":{"date-parts":[[2017,8,15]],"date-time":"2017-08-15T12:45:47Z","timestamp":1502801147000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":61,"title":["Beyond Born-Oppenheimer theory for <i>ab initio<\/i> constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach"],"prefix":"10.1063","volume":"147","author":[{"given":"Sandip","family":"Ghosh","sequence":"first","affiliation":[{"name":"Department of Physical Chemistry, Indian Association for the Cultivation of Science 1 , 2A & 2B Raja S. C. 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