Related papers: Systematic calculation of molecular vibrational sp…
The Schrodinger equation for the rotational-vibrational (ro-vibrational) motion of a diatomic molecule with empirical potential functions is solved approximately by means of the Nikiforov-Uvarov method. The approximate ro-vibratinal energy…
The vibrational behavior of molecules serves as a crucial fingerprint of their structure, chemical state, and surrounding environment. Neutron vibrational spectroscopy provides comprehensive measurements of vibrational modes without…
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…
Numerous vector angular spectrum methods have been presented to model the vectorial nature of diffractive electromagnetic field, facilitating optical field engineering in polarization-related and high numerical aperture systems. However,…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
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…
We describe the current status of high-precision ab initio calculations of the spectra of molecular hydrogen ions (H_2^+ and HD^+) and of two experiments for vibrational spectroscopy. The perspectives for a comparison between theory and…
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.…
This article presents a new method to compute matrices from numerical simulations based on the ideas of sparse sampling and compressed sensing. The method is useful for problems where the determination of the entries of a matrix constitutes…
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…
Accurate low and high-lying bound states of Tietz-Hua oscillator potential are presented. The radial Schr\"odinger equation is solved efficiently by means of the generalized pseudospectral method that enables optimal spatial discretization.…
We present an efficient method for modeling the single and double ionization dynamics of the H$_2$ molecule in ultrashort intense laser fields. This method is based on a semi-analytical approach to calculate the time-dependent single and…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
Vibronic spectra of molecules are typically described within the Franck-Condon model. Here, we show that highly resolved vibronic spectra of large organic molecules on a single layer of MoS$_{2}$ on Au(111) show spatial variations in their…
We extensively describe our recently established "divide-and-conquer" semiclassical method [M. Ceotto, G. Di Liberto and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and propose a new implementation of it to increase the accuracy of…
We present a nonrelativistic calculation of the rotation-vibration levels of the molecular ions H2+, D2+ and HD+, relying on the diagonalization of the exact three-body Hamiltonian. The J=2 levels are obtained with a very high accuracy of…
We investigate the dynamics of a rotating Morse wave packet, appropriate for a ro-vibrating diatomic molecule. The coupling between vibrational and rotational degrees of freedom is explicated in real position space as well as in phase space…
Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The $v=12, J=0-3$ rovibrational levels of H$_2$ ($X^1\Sigma_g^+$), lying only $2000$ cm$^{-1}$ below the first dissociation limit, were…
We use a power-series expansion to calculate the eigenvalues of anharmonic oscillators bounded by two infinite walls. We show that for large finite values of the separation of the walls, the calculated eigenvalues are of the same high…
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensional model representations of potential energy surfaces. For…