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
Link To Document :
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