biostudies-literatureUnknown5(1)Hyeon-Deuk KApparent presence of the nuclear-spin species of a hydrogen molecule, para-hydrogen and ortho-hydrogen, associated with the quantum rotation is a manifestation of the nuclear quantum nature of hydrogen, governing not only molecular structures but also physical and chemical properties of hydrogen molecules. It has been a great challenge to observe and calculate real-time dynamics of such molecularized fermions. Here, we developed the non-empirical quantum molecular dynamics method that enables real-time molecular dynamics simulations of hydrogen molecules satisfying the nuclear spin statistics of the quantum rotor. While reproducing the species-dependent quantum rotational energy, population ratio, specific heat, and H-H bond length and frequency, we found that their translational, orientatCommunications chemistryhttps://www.ebi.ac.uk/biostudies/studies/S-EPMC9814564biostudies-literatureReal-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotorPMC9814564Hyeon-Deuk KChang IfalseReal-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotorApparent presence of the nuclear-spin species of a hydrogen molecule, para-hydrogen and ortho-hydrogen, associated with the quantum rotation is a manifestation of the nuclear quantum nature of hydrogen, governing not only molecular structures but also physical and chemical properties of hydrogen molecules. It has been a great challenge to observe and calculate real-time dynamics of such molecularized fermions. Here, we developed the non-empirical quantum molecular dynamics method that enables real-time molecular dynamics simulations of hydrogen molecules satisfying the nuclear spin statistics of the quantum rotor. While reproducing the species-dependent quantum rotational energy, population ratio, specific heat, and H-H bond length and frequency, we found that their translational, orientat2022-01-01T00:00:00Z2022 Jan2025-04-21T17:54:05.969Z2025-04-05T17:03:56.744ZS-EPMC9814564