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

Journal Article · Tue Dec 15 00:00:00 EST 2009 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.80.062510· OSTI ID:21352340

Sharkey, Keeper L; Pavanello, Michele ^[1]; Bubin, Sergiy ^[2]; Adamowicz, Ludwik ^[1]

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1. Department of Chemistry, University of Arizona, Tucson, Arizona 85721 (United States)
2. Quantum Chemistry Research Institute, Kyodai Katsura Venture Plaza 106, Goryo Oohara 1-36, Nishikyo-ku, Kyoto 615-8245 (Japan)

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.

• OSTI ID: 21352340
• Journal Information: Physical Review. A, Vol. 80, Issue 6; Other Information: DOI: 10.1103/PhysRevA.80.062510; (c) 2009 The American Physical Society; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
ATOMS
CARBON
CENTER-OF-MASS SYSTEM
CORRECTIONS
ELECTRON CORRELATION
ELECTRONS
GAUSS FUNCTION
GROUND STATES
HAMILTONIANS
ISOTOPES
MASS
MATRIX ELEMENTS
NUCLEI
QUANTUM MECHANICS
VARIATIONAL METHODS
CALCULATION METHODS
CORRELATIONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY LEVELS
FERMIONS
FUNCTIONS
LEPTONS
MATHEMATICAL LOGIC
MATHEMATICAL OPERATORS
MECHANICS
NONMETALS
QUANTUM OPERATORS