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Browsing by Author "Bubin, Sergiy"

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1D states of the beryllium atom: Quantum mechanical nonrelativistic calculations employing explicitly correlated Gaussian functions

Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik (2011)

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 ...
Accuracy limits on the description of the lowest S excitation in the Li atom using explicitly correlated Gaussian basis functions

Stanke, Monika; Komasa, Jacek; Kedziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik (2008)

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 ...
Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections

Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik (2011)

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 ...
Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions

Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik (2014)

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 ...
Accurate variational calculations of the ground 2Po(1s22s22p) and excited 2S(1s22s2p2) and 2Po(1s22s23p) states of singly ionized carbon atom

Bubin, Sergiy; Adamowicz, Ludwik (2011)

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 ...
Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions

Sharkey, Keeper L.; Pavanello, Michele; Bubin, Sergiy; Adamowicz, Ludwik (2009)

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 ...
An accurate non-Born–Oppenheimer calculation of the first purely vibrational transition in LiH molecule

Bubin, Sergiy; Adamowicz, Ludwik; Molski, Marcin (2005)

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 calculating atomic D states with explicitly correlated Gaussian functions

Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik (2011)

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 ...
Analytical energy gradient in variational calculations of the two lowest 3P states of the carbon atom with explicitly correlated Gaussian basis functions

Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik (2010)

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 ...
Assessment of the accuracy the experimental energies of the 1Po 1s22s6p and 1s22s7p states of 9Be based on variational calculations with explicitly correlated Gaussians

Bubin, Sergiy; Adamowicz, Ludwik (2012)

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 ...
Calculations of low-lying 1P states of the beryllium atom

Bubin, Sergiy; Adamowicz, Ludwik (2009)

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 ...
Calculations of the ground states of BeH and BeH+ without the Born-Oppenheimer approximation

Bubin, Sergiy; Adamowicz, Ludwik (2007)

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 ...
Charge asymmetry in HD+

Bubin, Sergiy; Bednarz, Eugeniusz; Adamowicz, Ludwik (2005)

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 ...
Charge asymmetry in pure vibrational states of the HD molecule

Bubin, Sergiy; Leonarski, Filip; Stanke, Monika; Adamowicz, Ludwik (2009)

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. ...
Complete 2 relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of HeH+

Stanke, Monika; Ke¸dziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik (2008)

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 ...
Complete pure vibrational spectrum of HD calculated without the Born-Oppenheimer approximation and including relativistic corrections

Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik (2011)

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 ...
Convergence of Experiment and Theory on the Pure Vibrational Spectrum of HeH

Stanke, Monika; Kedziera, Dariusz; Molski, Marcin; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik (2006)

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 ...
Correlated-Gaussian calculations of the ground and low-lying excited states of the boron atom

Bubin, Sergiy; Adamowicz, Ludwik (2011)

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 ...
Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations

Kedziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik (2006)

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 ...
Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H2

Ke¸dziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik (2006)

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 ...