相关论文: About non-existence of the molecular ion $\bf H_3^…

The existence of the molecular ion $H_3^{++}$ in a magnetic field in a triangular configuration is revised. Variational method with an optimization of the form of the vector potential (gauge fixing) is used. It is shown that in the range of…

Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…

Five physics mechanisms of interaction leading to the binding of the ${\rm H}_3^+$ molecular ion are identified. They are realized in a form of variational trial functions and their respective total energies are calculated. Each of them…

A detailed study of the ground state of the Coulomb system $(\al \al e e)$ which corresponds to the $He_2^{2+}$ molecular ion in a magnetic field $B=0-4.414 \times 10^{13} $ G in parallel configuration (infinitely massive $\al-$particles…

A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…

The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…

The possible involvement of weakly bound three-body systems in the muonic hydrogen spectroscopy experiment [1], which could resolve the current discrepancy between determinations of the proton radius, is investigated. Using variational…

Using the variational method, a detailed study of the lowest m = 0,-1 electronic states of the exotic molecular ion H_4^{3+} in a strong magnetic field, in the linear symmetric configuration parallel to the direction of the magnetic field…

We discuss the existence and non-existence of periodic in one variable and compactly supported in the other variables least energy solutions for equations with non-Lipschitz nonlinearity of the form: $-\Delta u=\lambda u^p - u^q$ in…

Ions in water are important in biology, from molecules to organs. Classically, ions in water are treated as ideal noninteracting particles in a perfect gas. Excess free energy of ion was zero. Mathematics was not available to deal…

Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…

The bound state in the system of three protons and an electron (pppe) under a homogeneous strong magnetic field where the protons are situated in the vertices of an equilateral triangle perpendicular to the magnetic field lines is found. It…

A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…

Using a variational method we study a sequence of the one-electron atomic and molecular-type systems H, H_2^+, H_3^(2+) and H_4^(3+) in the presence of a homogeneous magnetic field ranging B = 0 - 4.414x10^{13} G. These systems are taken as…

A powerful approach to solve the Coulombic quantum three-body problem is proposed. The approach is exponentially convergent and more efficient than the Hyperspherical Coordinate(HC) method and the Correlation Function Hyperspherical…

We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination…

We present the theory of radiative association of atoms and molecules, and we apply it to the (H$_2$-H$^-$) van der Waals complex. We discuss the possibility for the H$_3^-$ ion to be formed in the interstellar medium in an environment with…

We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…

It is known that the variational methods are the most powerful tool for studying the Coulomb three-body bound state problem. However, they often suffer from loss of stability when the number of basis functions increases. This problem can be…

For the variational quantum eigensolver we propose to generate trial wavefunctions from a small amount of selected Pauli terms of the problem Hamiltonian. Two different approaches, one inspired by the quantum approximate optimization…