Related papers: Nonadiabatic Calculation of Dipole Moments
We show that a recent non Born--Oppenheimer calculation of dipole moments exhibits obscure points and is not consistent with the well known Hellmann--Feynman theorem.
This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is…
We derive formulas and perform calculations of nonadiabatic corrections to rates of electric quadrupole transitions in the hydrogen molecule. These corrections can be represented in terms of the quadrupole moment curve $D^{(1)}(R)$,…
Nonadiabtic dressed states and nonadiabatic induced dipole moment in the leading order of nonadiabaticity is proposed. The nonadiabatic induced dipole moment is studied in the femtosecond time domain.
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for…
In a Stark decelerator, polar molecules are slowed down and focussed by an inhomogeneous electric field which switches between two configurations. For the decelerator to work, it is essential that the molecules follow the changing electric…
We demonstrate explicitly that some recent calculations of atomic electric dipole moments (EDM) are incomplete. A contribution overlooked therein is pointed out. When included, it cancels exactly the result of those calculations, and thus…
The induced polarization of a beam of polar clusters or molecules passing through an electric or magnetic field region differs from the textbook Langevin-Debye susceptibility. This distinction, which is important for the interpretation of…
We review mathematical results concerning exponentially small corrections to adiabatic approximations and Born--Oppenheimer approximations.
In a quantum system with a smoothly and slowly varying Hamiltonian, which approaches a constant operator at times $t\to \pm \infty$, the transition probabilities between adiabatic states are exponentially small. They are characterized by an…
Electric dipole moments are extremely sensitive probes of physics beyond the Standard Model. A vibrant experimental program is in place, with the goal of improving existing bounds on the electron and neutron electric dipole moments by one…
We present a data-driven approach for the prediction of the electric dipole moment of diatomic molecules, which is one of the most relevant molecular properties. In particular, we apply Gaussian process regression to a novel dataset to show…
The electric dipole moments (EDMs) of neutron-odd nuclei with even protons are systematically evaluated. We first derive the relation between the EDM and the magnetic moment operators by making use of the core polarization scheme. This…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…
The multipole moments of stationary axially symmetric vacuum or electrovacuum spacetimes can be expressed in terms of the power series expansion coefficients of the Ernst potential on the axis. In this paper we present a simpler, more…
Together with experimental data, theoretically predicted dipole moments represent a valuable tool for different branches in the chemical and physical sciences. With the diversity of levels of theory and basis sets available, a reliable…
Motivated by experiments with current biased superconducting atomic point contacts the general problem of nonadiabatic transitions between adiabatic surfaces in presence of strong dissipation is studied. For a single channel device the…
With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work we calculate the…
We report the measurement of the electric dipole moment of aluminum monochloride (AlCl) using a cryogenic buffer-gas beam source. Using Stark shift spectroscopy, we derive values for the dipole moments in the body-fixed frame of the two…
Permanent dipole moments of electronics states in non-centro-symmetric materials play pivotal role in many phenomena. Correctly evaluating them presents an arduous task and usually requires full knowledge of the band structure as well as…