화학공학소재연구정보센터
Chemical Physics Letters, Vol.381, No.1-2, 80-85, 2003
Accurate electron-pair, momentum-space properties for the helium atom
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 tends 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. (C) 2003 Elsevier B.V. All rights reserved.