相关论文: A Mathematical Theory for Vibrational Levels Assoc…

The non-relativistic three-body Schr\"odinger equation of the heteronuclear molecular ion HD$^+$ is solved in perimetric coordinates using the Lagrange-mesh method. Energies and wave functions of the four lowest vibrational bound or…

By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We…

We calculate ionization energies and fundamental vibrational transitions for H$_2^+$, D$_2^+$, and HD$^+$ molecular ions. The NRQED expansion for the energy in terms of the fine structure constant $\alpha$ is used. Previous calculations of…

We describe the collisional interaction between two different atoms that are trapped in a harmonic potential. The atoms are exposed to a magnetic field, which is modulated in the vicinity of an s-wave Feshbach resonance, and we study the…

We report vibrational sum frequency generation spectra from supported lipid bilayers in which the OH and the CH stretching signals are probed at different salt concentrations. Atomistic simulations show a negligible impact of salt on the OH…

We study nonlinear vibrational modes of oscillations for tetrahedral configurations of particles. In the case of tetraphosphorus, the interaction of atoms is given by bond stretching and van der Waals forces. Using equivariant gradient…

The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…

We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…

We consider the N-body problem in a layered geometry containing cold polar molecules with dipole moments that are polarized perpendicular to the layers. A harmonic approximation is used to simplify the hamiltonian and bound state properties…

The main difficulty in utilizing the O(4) symmetry of the Hydrogen atom in practical calculations is the dependence of the Fock stereographic projection on energy. This is due to the fact that the wave functions of the states with different…

A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a…

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.…

The physical nature and the correct definition of hydrogen bond (H-bond) are considered.\,\,The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed.\,\,The conventional model of H-bonds as…

Sum frequency generation vibrational spectra of the water molecules at the NaF and KF aqueous solution surfaces showed significantly different spectral features and different concentration dependence. This result is the first direct…

We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the relation between the algebraic and…

The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…

We formulate a vibrationally resolved kinetics for molecular hydrogen and its cation in the primordial Universe chemistry. Formation, destruction and relaxation processes for each vibrational level are studied and included as chemical…

The molecular Hubbard Hamiltonian (MHH) naturally arises for ultracold ground state polar alkali dimer molecules in optical lattices. We show that, unlike ultracold atoms, different molecules display different many-body phases due to…

The experimental study of hydrogen bonds and their symmetrisation under extreme conditions is predominantly driven by diffraction methods, despite challenges of localising or probing the hydrogen subsystems directly. Until recently, H-bond…

We consider the vibrational energy levels of the first two electronic states of the molecule ion $H_2^+$. The Born-Oppenheimer method applied to the case of the Stark effect on a $H_2^+$-like molecule gives existence of sharp resonances…