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Integral transform gaussian wavefunctions for H+2

✍ Scribed by C.P. Yue; R.L. Somorjai

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 345 KB
Volume: 5
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)85130-2

No coin nor oath required. For personal study only.

✦ Synopsis

The ground state exxxgies of Hg were calculated for the internuclear separations R = 2.0, 1.8, 2.0, 2.2, 3.0, 4.0 and 5.0 au. The integral transform gaussian functions k&r) were used as atomic orbitals. The results surpass corresponding results obtained with scaled 1s functions. The equilibrium internucIear separation was found to be at R = 1.97 au, with a total energy -0.5896 au.

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