相关论文: An optimized algebraic basis for molecular potenti…

Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…

We propose a q-deformed model of the anharmonic vibrations in diatomic molecules. We analyse the applicability of the model to the phenomenological Dunham's expansion by comparing with experimental data. Our methodology involves a global…

A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…

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…

We present a simple method for determination of absolute vibrational numbering of isolated near dissociation levels in diatomic molecules, usually observed in cold physics experiments. The method is based on the isotope shift and works even…

We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…

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…

Natural frequencies and normal modes are basic properties of a structure which play important roles in analyses of its vibrational characteristics. As their computation reduces to solving eigenvalue problems, it is a natural arena for…

Firstly, a sequential symmetry adaptation procedure is derived for semidirect product groups. Then, this sequential symmetry adaptation procedure is used in the development of new method named Monomer Basis Representation (MBR) for…

High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecond-{\AA}ngstr\"{o}m resolutions. Molecular orbital…

We present an algorithm for computing a spectral decomposition of an interval matrix as an enclosure of spectral decompositions of particular realizations of interval matrices. The algorithm relies on tight outer estimations of eigenvalues…

Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…

This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…

Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…

The relation between algebraic and traditional calculations of molecular vibrations is investigated. An explicit connection between interactions in configuration space and the corresponding algebraic interactions is established.

Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

The vibrational motion equations of both homo and hetero-nuclei diatomic molecules are here derived for the first time. A diatomic molecule is first considered as a one dimensional quantum mechanics oscillator. The second and third-order…

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…