相关论文: Born-Oppenheimer potentials for $\Pi$, $\Delta$, a…
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 demonstrate high accuracy calculations for the HeH$^+$ molecule using newly developed analytic formulas for two-center two-electron integrals with exponential functions. The Born-Oppenheimer potential for the ground electronic…
A general approach to evaluation of two-centre two-electron exponential integrals with arbitrary parameters is presented. The results for the Born-Oppenheimer potential for various excited states of molecular hydrogen with Ko{\l}…
The Born-Oppenheimer potential for the $^1\Sigma_g^+$ state of H$_2$ is obtained in the range of 0.1 -- 20 au, using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
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…
The difference of the values of observables for the time-independent Schroedinger equation, with matrix valued potentials, and the values of observables for ab initio Born-Oppenheimer molecular dynamics, of the ground state, depends on the…
For rovibronic states corresponding to the $B$ and $B'\ ^1\Sigma_\text{u}^+$ electronic states of the hydrogen molecule, the pre-Born--Oppenheimer (four-particle) non-relativistic energy is converged to a 1-3 parts-per-billion relative…
We investigate the interaction of ground and excited states of a silver atom with noble gases (NG), including helium. Born-Oppenheimer potential energy curves are calculated with quantum chemistry methods and spin-orbit effects in the…
Highly accurate variational calculations, based on a few-parameter, physically adequate trial function, are carried out for the hydrogen molecule \hh in inclined configuration, where the molecular axis forms an angle $\theta$ with respect…
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…
In this work, we use the Born-Oppenheimer approximation where the potential between atoms can be approximated as a function of distance between the two nuclei to study the four-quark bound states. By the approximation, Heitler and London…
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 $\Pi_u$…
We apply the Born--Oppenheimer approximation to a harmonic diatomic molecule with one electron. We compare the exact and approximate results not only for the internal degrees of freedom but also for the motion of the center of mass. We…
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…
Bound states of the Hellmann potential, which is a superposition of the attractive Coulomb ($-A/r$) and the Yukawa ($Be^{-Cr}/r$) potential, are calculated by using a generalized pseudospectral method. Energy eigenvalues accurate up to…
Basics of the Born-Oppenheimer (B-O) approximation are reviewed. Assuming the domain of applicability of B-O approximation is limited to 4 significant digits (s.d.) in energy spectrum, where mass, relativistic and QED corrections do NOT…
In this paper we report calculations of potential energy curves in the $1.2 a.u.\le R\le100 a.u.$ range at Multireference Configuration Interaction (MRCI) level for doubly excited states of the H$_2$ molecule. We have focused on the $Q_2$…
We leverage the power of neural quantum states to describe the ground state wave function of solid and liquid atomic hydrogen, including both electronic and protonic degrees of freedom. For static protons, the resulting Born-Oppenheimer…
The analytic Born-Oppenheimer (B-O) potential curve for the ground state $X^1\Sigma^+$ of the molecule (H,D,T)Cl is constructed for the whole range of internuclear distances $R \in [0,\infty)$ with an accuracy of 3-5 figures in comparison…