相关论文: Duo: a general program for calculating spectra of …
We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose diatomic code \Duo. Transformation…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
The Tietz-Hua (TH) potential is one of the very best analytical model potentials for the vibrational energy of diatomic molecules. By using the Nikiforov-Uvarov (NU) method, we have obtained the exact analytical s-wave solutions of the…
We report an ab initio study on the spectroscopy of the open-shell diatomic molecule yttrium oxide, YO. The study considers the six lowest doublet states, $X\,{}^{2}\Sigma^{+}$, $A\,{}^{2}\Pi$, $C\,{}^{2}\Pi$, $A'\,{}^{2}\Delta$,…
We present a new open source software for the integration of the radial Dirac equation developed specifically with muonic atoms in mind. The software, called mudirac, is written in C++ and can be used to predict frequencies and…
We describe an inexpensive instructional experiment that demonstrates the rotational energy levels of diatomic nitrogen, using the emission band spectrum of molecular nitrogen ionized by various processes in a commercial AC capillary…
Investigations of the exactly solvable excitation spectra of two-electron quantum dots with a parabolic confinement, for different values of the parameter R_W expressing the relative magnitudes of the interelectron repulsion and the…
In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only…
Within the well-established optical response function formalism, a new strategy with the central idea of employing the forward-backward stochastic Schr\"{o}dinger equations in a segmented way to accurately obtain the two-dimensional (2D)…
Three- and two-level mixing models are proposed to understand the doubling of states at the same spin and parity in triaxially-deformed atomic nuclei with odd numbers of protons and neutrons. The Particle-Rotor Model for such nuclei is…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
A computer program is presented by which one may calculate the multiple electric dipole, electric quadrupole and magnetic dipole Coulomb excitation with relativistic heavy ions. The program applies to an arbitrary nucleus, specified by the…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
In this work, we irradiate a superconducting artificial molecule composed of two coupled tunable transmons with microwave light while monitoring its state via joint dispersive readout. Performing high-power spectroscopy, we observe and…
A very efficient large-order perturbation theory is formulated for the nuclear motion of a linear triatomic molecule. To demonstrate the method, all of the experimentally observed rotational energies, with values of $J$ almost up to 100,…
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
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…
The time-dependent Schrodinger equation of a many particle spin system consisting of an electron in a quantum dot interacting with the spins of the nuclei (N) in the dot due to hyperfine interaction is solved exactly for a given arbitrary…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…