The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (gvalues), magnetic susceptibilities, and molecular quadrupole moments

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

“…By contrast, in comparisons with experimental data, a number of other effects plays an important role, notably, the effects of molecular vibrations, rotations and interactions with the surroundings. Since rotational g tensors can be determined experimentally with a very high accuracy, [8][9][10] we account for these effects when comparing our benchmark quantities with experimental data. We refrain from performing a similar comparison for the magnetizabilites as the experimental results are less well characterized, with error bars that do not allow for a meaningful discrimination between ab initio methods.…”

Molecular electric moments calculated by using natural orbital functional theory

“…In principle, one can experimentally find the components of the electric field at each point, but it turns into a formidable task for large molecular systems. There are several techniques to determine experimentally the dipole moments [4,5], but it is still very difficult to obtain precise experimental values of higher multipole moments such as quadrupole or octupole moments [1,6,7], independently of the experimental conditions. Theoretical calculations are therefore essential but challenging for quantum chemistry methods.…”

Centrifugal Distortion Analysis and Study of T 2 -Relaxation for l-Type Doublet Transitions of Nitrous Oxide ( 15N2O) by a Microwave Pulse Technique

“…It should be noticed that the used quadrupole moment is twice the value given in [23]. The pressure dependence F p for the /-type doublet transition with J=16 is plotted in Figure 1.…”