The rotational spectrum and hyperfine structure of arsenic monophosphide, AsP

Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei

“…The spin-rotation tensor is also an interesting spectral parameter by itself in the analysis of molecular structure and recent advances have been published in the theoretical determination of this spectral parameter. [9][10][11][12][13][14][15][16][17][18][19] The theoretical relation linking the nuclear magnetic shielding tensor and the spin-rotation tensor is based in Larmor's theorem, which demonstrates the formal equivalence, in non-relativistic (NR) dynamics, of the Hamiltonian for a particle in a uniform magnetic field and in a uniformly rotating system, which holds up to first order in the field intensity. 20 However, in the presence of a heavy nucleus, relativistic dynamics must be applied in the study of the electronic distribution.…”

Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds

“…The determination of the SR tensor is important in rotational spectrum measurements, as a tool for the analysis of molecular structure, and recently there have been several advances in the theoretical determination of this spectral parameter. [1][2][3][4][5][6][7][8][9][10][11][12][13] The SR tensor is also relevant for NMR spectroscopy as it was first shown by Ramsey,14 and extensively analyzed by Flygare, [15][16][17] that, in the non-relativistic (NR) domain, this property is related to the NMR nuclear magnetic shielding (NMS) tensor. Explicitly, the formal expression of its electronic contribution is equivalent to that of the so-called paramagnetic contribution to the absolute NMS tensor when it is calculated taking the molecular center of mass as gauge origin of the magnetic potential of the spectrometer magnetic field.…”

The quadrupole moment of the As nucleus from molecular microwave data and calculated relativistic electric field gradients

“…Moreover, their calculation can be avoided once the 'equilibrium' value of m Q ðXÞ is known. This value is available from the data of Leung et al [4]. Thus, all calculations reported in this Letter have been carried out only at the equilibrium interatomic distance R e = 1.9995 Å.…”

“…Recently Leung et al [4] have derived the m Q ðAsÞ values from rotational spectra of AsP and this data will be used in the present Letter to obtain the nuclear quadrupole moment of the 75 As nucleus. Calculations of the electric field gradient at As in AsP essentially follow the methodology developed in our earlier papers [12,13].…”