Very accurate finite-nuclear-mass variational nonrelativistic calculations are performed for the lowest five
1D states (1s2 2p2, 1s2 2s1 3d1, 1s2 2s1 4d1, 1s2 2s1 5d1, and 1s2 2s1 6d1) of the beryllium atom (9Be). The
wave ...
We have performed very accurate quantum-mechanical calculations for the two lowest S states of the lithium
atom in order to determine the transition energy. In the nonrelativistic part of the calculations performed ...
In this work we report very accurate variational calculations of the complete pure vibrational spectrum of the D2 molecule performed within the framework where the Born-Oppenheimer (BO) approximation is not assumed. After ...
Very accurate variational calculations of the complete pure vibrational spectrum of the ditritium (T2) molecule are performed within the framework where the Born-Oppenheimer approximation is not assumed. After separating ...
In this article we report accurate nonrelativistic variational calculations of the ground and two excited states of C+ ion. We employ extended and well optimized basis sets of all-electron explicitly correlated Gaussians ...
A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated
Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron
have ...
In this work we study the ground and the first vibrationally excited states of LiH molecule. We performed an extensive nonrelativistic variational calculations of the two states without using the Born–Oppenheimer approximation. ...
An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated
Gaussians is developed and implemented. The algorithm includes formulas for the first derivatives
of the Hamiltonian ...
Variational calculations of ground and excited bound states on atomic and molecular systems
performed with basis functions that explicitly depend on the interparticle distances can generate
very accurate results provided ...
Benchmark variational calculations are performed for the six lowest states of the 1Po 1s22snp state series of the 9Be atom. The wave functions of the states are expanded in terms of all-particle, explicitly correlated ...
High-accuracy nonrelativistic variational calculations employing explicitly correlated Gaussian basis functions have been performed to determine the energies and the expectation values of some operators for the lowest four ...
Non-Born-Oppenheimer variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground states of the beryllium monohydride molecule BeH and its ion BeH+ , as well as ...
Expanding the wave functions of the ground and excited states of HD1 ~or pde) in terms of spherically symmetric explicitly correlated Gaussian functions with preexponential multipliers consisting of powers of the internuclear ...
Very accurate variational calculations of all rotationless states also called pure vibrational states of the HD molecule have been performed within the framework that does not assume the Born–Oppenheimer BO approximation. ...
We report the implementation of the complete set of the lowest-order relativistic corrections of the order of
2 where is the fine structure constant for calculating vibrational states of diatomic molecular systems
within ...
All 18 bound pure vibrational levels of the HD molecule have been calculated within the framework that does not assume the Born-Oppenheimer (BO) approximation. The nonrelativistic energies of the states have been corrected ...
Very accurate quantum mechanical calculations of the pure vibrational spectrum of the HeH molecular
ion are reported and compared with newly obtained pure vibrational transitions extracted from the
available experimental ...
Benchmark variational calculations of the four lowest 2P and 2S states of the boron atom (including the ground state) have been performed. The wave functions of the states have been expanded in terms of all-particle ...
The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been
applied to the formalism for quantum mechanical molecular calculations that does not assume the
Born-Oppenheimer BO ...
The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational
states of the H2 using the perturbation theory and very accurate variational wave functions obtained
without assuming ...