2026-08-13T23:49:09Zhttps://gredos.usal.es/oai/request

oai:gredos.usal.es:10366/1663502025-09-24T07:33:54Zcom_10366_138663com_10366_4512com_10366_3823col_10366_138665

Liu, Yang García Jambrina, Pablo Croft, James F. E. Balakrishnan, Naduvalath Aoíz Moleres, Francisco Javier Guo, Hua 2025-07-07T08:10:01Z 2025-07-07T08:10:01Z 2024 Yang Liu, Pablo G. Jambrina, James F. E. Croft, Naduvalath Balakrishnan, F. Javier Aoiz, and Hua Guo Journal of Chemical Theory and Computation 2024 20 (5), 1829-1837 DOI: 10.1021/acs.jctc.3c01379 1549-9618 http://hdl.handle.net/10366/166350 10.1021/acs.jctc.3c01379 1549-9626 [EN]As the most abundant molecule in the universe, collisions involving H2 have important implications in astrochemistry. Collisions between hydrogen molecules also represent a prototype for assessing various dynamic methods for understanding fundamental few-body processes. In this work, we develop a new and highly accurate full-dimensional potential energy surface (PES) covering all reactive channels of the H2 + H2 system, which extends our previously reported H2 + H2 nonreactive PES [J. Chem. Theory Comput., 2021, 17, 6747] by adding 39,538 additional ab initio points calculated at the MRCI/AV5Z level in the reactive channels. The global PES is represented with high fidelity (RMSE = 0.6 meV for a total of 79,000 points) by a permutation invariant polynomial neural network (PIP-NN) and is suitable for studying collision-induced dissociation, single-exchange, as well as four-center exchange reactions. Preliminary quasi-classical trajectory studies on the new PIP-NN PES reveal strong vibrational enhancement of all reaction channels. eng http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Attribution-NonCommercial-NoDerivatives 4.0 Internacional Reaction dynamics Computational chemistry New Full-Dimensional Reactive Potential Energy Surface for the H4 System info:eu-repo/semantics/article