### Abstract

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 been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states and to determine the finite-nuclear-mass corrections for these states.

Original language | English (US) |
---|---|

Article number | 062510 |

Journal | Physical Review A |

Volume | 80 |

Issue number | 6 |

DOIs | |

State | Published - Dec 9 2009 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Physical Review A*,

*80*(6), [062510]. https://doi.org/10.1103/PhysRevA.80.062510

**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.

Research output: Contribution to journal › Article

*Physical Review A*, vol. 80, no. 6, 062510. https://doi.org/10.1103/PhysRevA.80.062510

}

TY - JOUR

T1 - Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions

AU - Sharkey, Keeper L.

AU - Pavanello, Michele

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

PY - 2009/12/9

Y1 - 2009/12/9

N2 - 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 been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states and to determine the finite-nuclear-mass corrections for these states.

AB - 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 been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states and to determine the finite-nuclear-mass corrections for these states.

UR - http://www.scopus.com/inward/record.url?scp=72049095850&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=72049095850&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.80.062510

DO - 10.1103/PhysRevA.80.062510

M3 - Article

AN - SCOPUS:72049095850

VL - 80

JO - Physical Review A

JF - Physical Review A

SN - 2469-9926

IS - 6

M1 - 062510

ER -