相关论文: The rovibrational kinetic energy for complexes of …
Rovibrational states of the four dimers formed by the light and the heavy isotopologues of the methane and the water molecules are computed using a potential energy surface taken from the literature. The general rovibrational energy-level…
Since molecular energy transformations are responsible for chemical reaction rates at the most fundamental level, chemical kinetics should provide some information about molecular energies. This is the premise and objective of this note. We…
One-dimensional ideal diatomic gas is simulated through possible types of motion of a molecule. Energy of each type of its motion is calculated from theory and numerical method. Calculation of kinetic energy of an atom in…
The quantization of the kinetic energy of a deformed nucleus in curvilinear coordinates in the case of octupole oscillations of its surface firstly has been carried out. The obtained form of the Hamiltonian differs from the previously…
General transformation expressions of the second-order non-adiabatic Hamiltonian of the atomic nuclei, including the kinetic-energy correction terms, are derived upon the change from laboratory-fixed Cartesian coordinates to general…
Dependence of the kinetic energy term of the collective nuclear Hamiltonian on collective momentum is considered. It is shown that the fourth order in collective momentum term of the collective quadrupole Hamiltonian generates a sizable…
This work is devoted to a systematic exposition of the dynamics of a rigid body, considered as a system with kinematic constraints. Having accepted the variational problem in accordance with this, we no longer need any additional postulates…
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.…
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…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example 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…
Multiple pendulums are investigated numerically and analytically to clarify the nonuniformity of average kinetic energies of particles. The nonuniformity is attributed to the system having constraints and it is consistent with the…
The simple, longitudinal, and transverse wobblers are systematically studied within the framework of collective Hamiltonian, where the collective potential and mass parameter included are obtained based on the tilted axis cranking approach.…
We present a straightforward method for obtaining exact classical and quantum molecular Hamiltonians in terms of arbitrary coordinates. As compared to other approaches the resulting expression are rather compact, the physical meaning of…
We model quasi-two-dimensional two-electron Quantum Dots in a parabolic confinement potential with rovibrational and purely vibrational effective Hamiltonian operators. These are optimized by non-linear least-square fits to the exact energy…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
Free energies of molecules can be calculated by quantum computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic…
We study the quantization of three-dimensional many-body systems in rotating coordinate frames defined implicitly by frame conditions. We carry out the elimination of orientational degrees of freedom in general, giving the Hamiltonian for…
A rigorous quantum description of molecular dynamics with a particular emphasis on internal observables is developed accounting explicitly for kinetic couplings between nuclei and electrons. Rotational modes are treated in a genuinely…
For renormalizable models a method is presented to unambiguously compute the energy that is carried by localized field configurations (solitons). A variational approach for the total energy is utilized to search for soliton configurations.…