相关论文: A Mathematical Theory for Vibrational Levels Assoc…
The underlying physics behind the molecular harmonic emission in relatively long sin$^2$-like laser pulses is investigated. We numerically solved the full-dimensional electronic time-dependent Schr\"{o}dinger equation beyond the…
We report on highly accurate calculations of Born-Oppenheimer potentials for excited $n\,\Sigma^{+}$ states of the hydrogen molecule for all possible combinations of singlet/triplet and gerade/ungerade symmetries up to $n=7$. A relative…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…
High-order harmonic generation (HHG) in aligned linear molecules can offer valuable information about strong-field interactions in lower-lying molecular orbitals, but extracting this information is difficult for three-dimensional molecular…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and…
We study the effect of decoherence on the sub-Planck scale structures of the vibrational wave packet of a molecule. The time evolution of these wave packets is investigated under the influence of a photonic or phononic environment. We…
We present a theoretical model for atomic hydrogen ionization by electron impact in the instantaneous approximation and the more accurate non-instantaneous approach using the methods of Quantum Electrodynamics, for the binary coplanar and…
We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$…
The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
Hybrid ion-atom systems provide an excellent platform for studies of state-resolved quantum chemistry at low temperatures, where quantum effects may be prevalent. Here we study theoretically the process of vibrational relaxation of an…
An analytical representation for the potential energy curve for the ground state $X^1\Sigma^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the…
We use extensive first-principles quantum mechanical calculations to show that, although the static lattice and harmonic vibrational energies are almost identical, the anharmonic vibrational energy of hexagonal ice is significantly lower…
The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 2 x 10^-4 cm^-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is…
Equations of state for hydrogen bonding fluids are typically described by two energy scales. A short range highly directional hydrogen bond energy scale, as well as a reference energy scale which accounts for dispersion and orientationally…
The Quasi-harmonic (QH) approximation uses harmonic vibrational frequencies omega(H,Q,V), computed at volumes V near the volume where the Born-Oppenheimer (BO) energy is minimum. When this is used in the harmonic free energy, QH…
A series of new flow observables mixed harmonic multi-particle cumulants (MHC), which allow for the first time to quantify the correlations strength between different order of flow coefficients with various moments, was investigated using…
The alignment dependence of the ionization behavior of H$_2$ exposed to intense ultrashort laser pulses is investigated on the basis of solutions of the full time-dependent Schr\"odinger equation within the fixed-nuclei and dipole…