相关论文: General variational approach to nuclear-quadrupole…
A comprehensive, hyperfine-resolved rotation-vibration line list for the ammonia molecule ($^{14}$NH$_3$) is presented. The line list, which considers hyperfine nuclear quadrupole coupling effects, has been computed using robust, first…
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole,…
We present a general variational approach for computing the laser-induced rovibrational dynamics of molecules taking into account the hyperfine effects of the nuclear quadrupole coupling. The method combines the general variational approach…
The quantum resonances of an atom possessing a single valence electron which shows hyperfine interaction with the nucleus is investigated in the presence of a three dimensional magnetic quadrupole field. Particular emphasis is put on the…
Ammonia is one of the most widely observed molecules in space, and many observations are able to resolve the hyperfine structure due to the electric quadrupole moment of the nitrogen nucleus. The observed spectra often display anomalies in…
A general variational approach for computing the rovibrational dynamics of polyatomic molecules in the presence of external electric fields is presented. Highly accurate, full-dimensional variational calculations provide a basis of…
Nuclear quadrupolar resonance (NQR) spectroscopy reveals chemical bonding patterns in materials and molecules through the unique coupling between nuclear spins and local fields. However, traditional NQR techniques require macroscopic…
We report results of a theoretical investigation of hyperfine interactions in two homonuclear isotopologues of the hydrogen molecule: H$_{2}$ and D$_{2}$. We present a set of hyperfine coupling constants: spin-rotation, spin-spin dipole…
Atomic spectroscopy is used to search for the space-time variation of fundamental constants which may be due to an interaction with scalar and pseudo-scalar (axion) dark matter. In this letter, we study the effects which are produced by the…
Large-amplitude molecular motions which occur during isomerization can cause significant changes in electronic structure. These variations in electronic properties can be used to identify vibrationally-excited eigenstates which are…
A comprehensive study of the mass sensitivity of the vibration-rotation-inversion transitions of $^{14}$NH$_3$, $^{15}$NH$_3$, $^{14}$ND$_3$, and $^{15}$ND$_3$ is carried out variationally using the TROVE approach. Variational calculations…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
We propose a collective Hamiltonian which incorporates interactions capable to generate rotations in nuclei with simultaneous presence of octupole and quadrupole deformations. It is demonstrated that the model formalism could be applied to…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the…
A method for precise calculation of the energy corrections due to second order electric quadrupole interactions, as well as mixed electric quadrupole-vacuum polarization in the framework of the dynamic hyperfine structure in heavy muonic…
We have studied nuclear quadrupole deformation effects in deeply bound pionic atoms theoretically. We have evaluated the level shifts and widths of the hyperfine components using the first order perturbation theory and compared them with…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
Rovibrational energies, wave functions, and Raman transition moments are reported for the lowest-energy states of the H$_3^+$ molecular ion including the magnetic couplings of the proton spins and molecular rotation in the presence of a…
Rotation-vibration spectra of the nitric acid molecule, HNO\3, are calculated for wavenumbers up to 7000~\cm. Calculations are performed using a Hamiltonian expressed in internal curvilinear vibrational coordinates solved using a hybrid…