QDMAP · Quantum dynamics of floppy systems beyond Coulomb interactions: magnetic and parity-violating effects

Quantum dynamics of floppy systems beyond Coulomb interactions: magnetic and parity-violating effects

Small amplitude motions (SAMs) like stretch and bending motions can be described by methods based on harmonic approximation. However, the harmonic approximation cannot describe large-amplitude motion (LAM) such as inversion motion and internal rotation. To analyze these targets, quantum dynamics (QD) methods have been developed, and it is a frontier in theoretical molecular spectroscopy. One of the directions in the theoretical spectroscopic field is to make the calculation faster and available for larger systems, but actually, especially for floppy molecules and complexes, there are two less explored chemical and physical effects that can split the spectrum: hyperfine interactions and parity-violation. Hyperfine interaction is a magnetic interaction, for example, the spin-spin interaction between protons, and the interaction between an external magnetic field and molecular rotation. Parity-violation (PV) interaction is mediated by the Z-boson, which generates the energy difference between enantiomers. The purpose of this study is to integrate molecular electronic properties such as hyperfine and PV interactions and the QD theory for large-amplitude motion. This study aims to develop a methodology for the coupling between the magnetic properties of molecules and the molecular rotation or vibration of molecules, including LAM. The PV shift does not appear in 2-3 atomic molecules, and at least 4-5 atomic molecules are required to investigate shift. To investigate the PV effect in five-atomic molecules, a new QD program for methanol is required. The goal of my project is to integrate molecular properties and the QD program as mentioned above, but methanol itself is a very interesting target in astrochemistry and fundamental physics. In astrochemistry, it is used as a probe to measure the external magnetic field from the hyperfine splitting of methanol. In fundamental physics, it has been reported that the time and space dependence of the fundamental constants, such as the proton-to-electron mass ratio, is sensitive in the LAM.

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