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Browsing Articles by Author "Sharkey, Keeper L."

Now showing items 1-8 of 8

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 ...
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 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 ...
Lower Rydberg 2D states of the lithium atom: Finite-nuclear-mass calculations with explicitly correlated Gaussian functions

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

Very accurate variational nonrelativistic calculations are performed for the five lowest Rydberg 2D states (1s2nd1, n = 3, . . . ,7) of the lithium atom (7Li). The finite-nuclear-mass approach is employed and the ...
Prediction of 2D Rydberg energy levels of 6Li and 7Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

Bubin, Sergiy; Sharkey, Keeper L.; Adamowicz, Ludwik (2013)

Very accurate variational nonrelativistic finite-nuclear-mass calculations employing all-electron explicitly correlated Gaussian basis functions are carried out for six Rydberg 2D states (1s2nd, n= 6, . . . , 11) of the ...
Refinement of the experimental energy levels of higher 2D Rydberg states of the lithium atom with very accurate quantum mechanical calculations

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

Very accurate variational non-relativistic calculations are performed for four higher Rydberg 2D states (1s2nd1, n = 8, . . . , 11) of the lithium atom (7Li). The wave functions of the states are expanded in terms of ...
Singlet–triplet energy splitting between 1D and 3D (1s22snd), n=3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik (Chemical Physics Letters, 2014-11-25)

Abstract Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated ...