An approach for carrying out vibrationally adiabatic mixed quantum-classical molecular dynamics simulations is presented. An appropriate integration scheme is described for the vibrationally adiabatic equations of motion of a diatomic solute in a monatomic solvent and an approach for calculating the adiabatic energy levels is presented. Specifically, an iterative Lanczos algorithm with full reo...

Theoretical expressions are obtained for the infrared absorption coefficient of a one-dimensional monatomic lattice containing one diatomic dubstitutional impurity. The diatomic molecule interacts with the environment introducing high rotational barriers that reduce the molecular rotation to a libration coupled to the host-lattice vibrations (libronphonon coupling). This is equivalent to the ex...

Diatomic Hypothesis and Calculation of Condensation Force Author: Zeljko Prebeg Lermanova 12a, 10000 Zagreb, Croatia [email protected] Abstract: The concept of a molecular pair as the base of organization for matter successfully describes the polymerization phenomena. For this reason, a diatomic hypothesis is hereto postulated. According to the diatomic hypothesis, matter is organized in ...

Many physical systems display quantized energy states. In optics, interacting resonant cavities show a transmission spectrum with split eigenfrequencies, similar to the levels that result from states in bonded multi-atomic, i.e. molecular, systems. Here, we study nonlinear dynamics of photonic diatomic molecules linearly coupled microresonators and demonstrate system supports formation self-enf...

We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. 19, 22008 (2017)] with the full configuration interaction expansion for coupled electron-nuclear dynamics in diatomic molecules subject to strong laser field. In this method, total wave function is expressed as superposition different configurations construc...

We present a theoretical framework for calculating the recoil-angle dependence of the photofragment angular momentum polarization taking into account both radial and Coriolis nonadiabatic interactions in the diatomic/linear photodissociating molecules. The parity-adapted representation of the total molecular wave function has been used throughout the paper. The obtained full quantum-mechanical ...

Diatomic gas molecules have a fundamental vibrational motion whose frequency is affected by pressure in a simple way. In addition, these molecules have well defined rotational energy levels whose populations provide a reliable measure of the thermodynamic temperature. Since information concerning the frequency of vibration and the relative populations can be determined by laser spectroscopy, th...

Neutral quantum absorbers in optical lattices have emerged as a leading platform for achieving clocks with exquisite spectroscopic resolution. However, the studies of these and their systematic shifts so far been limited to atoms. Here, we extend this architecture an ensemble diatomic molecules experimentally realize accurate lattice clock based on pure molecular vibration. We evaluate systemat...