Title of article
Accurate electron-pair, momentum-space properties for the helium atom
Author/Authors
Thakkar، نويسنده , , Ajit J.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2003
Pages
6
From page
80
To page
85
Abstract
An explicitly correlated wave function, expanded in a basis set of 100 Gaussian geminals, is fully optimized for the ground state of the helium atom. The wave function is used to obtain a systematic set of intracular and extracular electron-pair properties in both position- and momentum-spaces. Comparison of the position-space properties with nearly exact values obtained from Hylleraas-type wave functions shows that the Gaussian geminal values are rather accurate. This lends credence to our claim that the momentum-space properties reported here are essentially definitive. Comparison is made with recent results obtained from multi-configuration Hartree-Fock calculations, and from Monte Carlo computations.
Journal title
Chemical Physics Letters
Serial Year
2003
Journal title
Chemical Physics Letters
Record number
1784064
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