Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor

ABSTRACT: Apparent 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, orientat

SUBMITTER: Hyeon-Deuk K 

PROVIDER: S-EPMC9814564 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature