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

Analytic consideration of the Bohr-Oppenheimer (BO) approximation for diatomic molecules is proposed: accurate analytic interpolation for potential curve consistent with its rovibrational spectra is found. It is shown that in the…

Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…

In this work we present a set of virial relations for many electron systems coupled to field modes, described by the Pauli--Fierz Hamiltonian in dipole approximation and using length gauge. Currently, there is growing interest in solutions…

A theoretical study of the K-shell ionization of hydrogen-like ions, colliding with bare nuclei, is performed within the framework of the time-dependent Dirac equation. Special emphasis is placed on the ionization probability that is…

Adopting explicitly correlated Kolos-Wolniewicz-type basis functions, the Born-Oppenheimer potential curves of a number of excited $\Sigma$ states of the hydrogen-antihydrogen system ($\bar{\rm H}$) were calculated for both, even and odd, Q…

Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…

We analyze the quantum states of two atoms in a combined harmonic oscillator and periodic lattice trap in one spatial dimension. In the case of tight-binding and only nearest neighbor tunneling, the equations of motion are conveniently…

We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…

The kinetic freeze-out for the hydrodynamical description of relativistic heavy ion collisions is discussed using a background-fluctuation splitting of the hydrodynamical fields. For a single event, the particle spectrum, or its logarithm,…

We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…

We discuss the boundary effects on a quantum system by examining the problem of a hydrogen atom in a spherical well. By using an approximation method which is linear in energy we calculate the boundary corrections to the ground-state energy…

We explore a mechanism, entirely new to the fast solar wind, of electron heating by lower hybrid waves to explain the shift to higher charge states observed in various elements in the fast wind at 1 A.U. relative to the original coronal…

A theory of ultra-fast pump-probe experiments proposed by us earlier [F.H.M. Faisal et al., Phys. Rev. Lett. 98, 143001 (2007) and F.H.M. Faisal and A. Abdurrouf, Phys. Rev. Lett. 100, 123005 (2008)] is developed here fully and applied to…

We consider electron impact single ionization of an atom at large energy-momentum transfer in the nearly Bethe-ridge kinematics. For evaluation of the ionization amplitude, a plane wave Born series is employed. A regularization procedure is…

We investigate the orientation dependence of molecular high-order harmonic generation (HHG) both numerically and analytically. We show that the molecular recollision electronic wave packets (REWPs) in the HHG are closely related to the…

Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…

We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…

The hyperspherical harmonics (HH) provide a complete basis for the expansion of atomic wave functions, but even for two particles the number of harmonics for a given order is not trivial and, as the number of electrons increases, this…

We discuss a symmetry-adapted algebraic (or vibron) model for molecular spectroscopy. The model is formulated in terms of tensor operators under the molecular point group. In this way, we have identified interactions that are absent in…

As a realistic model of a quantum system of matter, this paper investigates the gravitational-wave effects on a hydrogen-like atom. By formulating the tetrad formalism of linearized gravity, we naturally incorporate the gravitational-wave…