Related papers: Rovibrational quantum dynamical computations for d…
Peculiarities of the intermolecular rovibrational quantum dynamics of the methane-argon complex are studied using a new, ab initio potential energy surface [Y. N. Kalugina, S. E. Lokshtanov, V. N. Cherepanov, and A. A. Vigasin, J. Chem.…
The rovibrational kinetic energy for an arbitrary number of rigid molecules is computed. The result has the same general form as the kinetic energy in the molecular rovibrational Hamiltonian, although certain quantities are augmented to…
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al., Phys. Chem. Chem. Phys., 2019,…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
We present an accurate theoretical determination of rovibrational energy levels of the hydrogen molecule and its isotopologues in its electronic ground state. We consider all significant corrections to the Born-Oppenheimer approximation,…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
We calculate rovibrational energy levels of H$_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the…
The equations of motion for the molecular rotation are derived for vibrationally cold dimers that are polarized by off-resonant laser light. It is shown that, by eliminating electronic and vibrational degrees of freedom, a quantum master…
We study the vibrational spectrum of the protonated water dimer, by means of a divide-and-conquer semiclassical initial value representation of the quantum propagator, as a first step in the study of larger protonated water clusters. We use…
The main motivation for this work is the exploration of rotational-vibrational states corresponding to electronic excitations in a pre-Born-Oppenheimer quantum theory of molecules. These states are often embedded in the continuum of the…
The formation of diatomic molecules with rotational and vibrational coherence is demonstrated experimentally in free-to-bound two-photon femtosecond photoassociation of hot atoms. In a thermal gas at a temperature of 1000 K, pairs of…
The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of [X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 154, 124112 (2021)] that used an approach tailored for floppy dimers with an…
We propose a methodology to design Wigner representations in phase spaces with nontrivial topology having evolution equations with desired mathematical properties. As an illustration, two representations of molecular rotations are developed…
For studying the dynamics of a two-level system coupled to a quantum oscillator we have presented an analytical approach, the transformed rotating-wave approximation, which takes into account the effect of the counter-rotating terms but…
The rovibrational level populations, and subsequent emission in various astrophysical environments, is driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of…
Restoration of broken circular symmetry is used to explore the characteristics of the ground states and the excitation spectra of rotating Wigner molecules (RWM's) formed in two-dimensional parabolic N-electron quantum dots. In high…
Theoretical approaches to one-dimensional and quasi-one-dimensional quantum rings with a few electrons are reviewed. Discrete Hubbard-type models and continuum models are shown to give similar results governed by the special features of the…
Potential energy curves for excited leptonic states of the helium-antihydrogen system are calculated within Ritz' variational approach. An explicitly correlated ansatz for the leptonic wave function is employed describing accurately the…
Revivals of the coherent states of a deformed, adiabatically and cyclically varying oscillator Hamiltonian are examined. The revival time distribution is exactly that of Poincar\'{e} recurrences for a rotation map: only three distinct…
We discuss, in the context of energy flow in high-dimensional systems and Kolmogorov-Arnol'd-Moser (KAM) theory, the behavior of a chain of rotators (rotors) which is purely Hamiltonian, apart from dissipation at just one end. We derive…