Natural orbitals in momentum space and correlated radial momentum distributions: I. The  1  S  ground state of li + | Zendy

Benesch Robert | Zendy; Smith Vedene H. | Zendy

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Natural orbitals in momentum space and correlated radial momentum distributions: I. The 1 S ground state of li +

Author(s) -

Benesch Robert,

Smith Vedene H.

Publication year - 2009

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560050712

Subject(s) - cubic harmonic , ground state , position and momentum space , wave function , atomic orbital , momentum (technical analysis) , physics , atomic physics , space (punctuation) , quantum electrodynamics , quantum mechanics , complete active space , electron , linguistics , philosophy , finance , economics

Natural orbitals ( NO ) in momentum space, as well as correlated and independent particle model ( IPM ) radial momentum distributions, are presented for the 1 S ground state of the Li + ion. These are obtained by Fourier transformation of the position space one‐particle (reduced) density matrix. The NO expansion of an accurate (97.6% of the correlation energy) configuration interaction ( CI ) wave function is used for determining the correlated distribution, while the IPM radial momentum distribution is obtained from the “best” analytical Restricted Hartree–Fock ( RHF ) orbitals of Roothaan, Sachs and Weiss.

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