Predicting the lifetimes of nuclear singlet states using molecular dynamics and quantum chemistry simulations

$^1$H singlet relaxation time prediction via intermolecular dipolar coupling using the molecular dynamics method

We predict the lifetimes of the nuclear spin states composed of proton spins using the molecular dynamics method and quantum chemistry simulations.We consider intramolecular and intermolecular dipolar, chemical shift anisotropy, and spin--rotation interactions.In particular, the relaxation rate of intermolecular dipolar interactions is calculated using the molecular dynamics method for various solvents.The calculated values and the experimental values are of the same order of magnitude.