Accurate algebraic densities and intracules for heliumlike ions

Journal Article · Fri Jan 01 04:00:00 EST 1993 · International Journal of Quantum Chemistry; (United States)

DOI:https://doi.org/10.1002/qua.560460603· OSTI ID:5765054

Koga, Toshikatsu; Kasai, Yoshiaki ^[1]; Thakkar, A J ^[2]

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1. Muroran Inst. of Technology, Hokkaido (Japan)
2. Univ. of New Brunswick, Fredericton (Canada)

Accurate electron number densities and interelectronic distance (intracule) densities are given in simple algebraic form for the ground states of H[sup [minus]], He, Li[sup +], Be[sup 2+], B[sup 3+], and Ne[sup 8+]. The densities are obtained from systematic sequences of increasingly accurate Hylleraas-type wave functions. The most accurate densities are obtained from 204-term wave functions that lead to variational energies no more than 16 nano-Hartrees above the exact ones. The algebraic densities permit the evaluation of systematic sequences of many expectation values. Some moments of the densities are evaluated in this manner. 22 refs., 1 fig., 6 tabs.

• OSTI ID: 5765054
• Journal Information: International Journal of Quantum Chemistry; (United States), Journal Name: International Journal of Quantum Chemistry; (United States) Vol. 46:6; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
ALKALINE EARTH METALS
BERYLLIUM
BORON
CHARGED PARTICLES
ELECTRON DENSITY
ELEMENTS
ENERGY LEVELS
FLUIDS
FUNCTIONS
GASES
GROUND STATES
HELIUM
HYDROGEN
IONS
LITHIUM
MATHEMATICAL MODELS
METALS
NEON
NONMETALS
RARE GASES
SEMIMETALS
WAVE FUNCTIONS