A laplace transform wave function for the hydrogen molecule ion ground state

✍ Scribed by L. Jakab; M. Randić

• Publisher: Elsevier Science
• Year: 1970
• Tongue: English
• Weight: 393 KB
• Volume: 6
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(70)85228-9

✦ Synopsis

The Ii; ground state energy is calculated over the range of internuclear separation from R = 0.2 ZLLI to R = 8 .Q au, using a T,apIace transform-type wave function. he type functions with the weighting function f(~,p, (u) =&+9) 7 2 integral transform is made on Staterexp (-$NY/~). The electronic energy E = -1.0833 riu for the equilibrium intern&ear distance (R=2.9 au) is obtained with incomplete optimization. Still lower energy is expected for larger values of the parameters v and p. The difference between the cslcufated-and the exact energies is not excessive over the whole rarzge of internucIear separations considered, . . Recently Somorjai (11 suggested a new type of trial wave function generated by integral trans-