The hartree-fock and the correlation energies of the H+3 ion and their dependence on the nuclear configuration

✍ Scribed by W. Kutzelnigg; R. Ahlrichs; I. Labib-Iskander; W.A. Bingel

• Book ID: 103011244
• Publisher: Elsevier Science
• Year: 1967
• Tongue: English
• Weight: 334 KB
• Volume: 1
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(67)85071-1

✦ Synopsis

The method of solving the two-electron Schrcdinger equation numerically by o';ect calculation oE approximate natural orbitals is applied to the H3 ion for different nuclear configurations, usirg a basis of Gaussian lobe functions. For the equilateral triangular equilibrium configuration and the lowestenergy linear configuration total energies of -1.3359 and -1.2729 a.u. respectively are obtained. the accurate eigenvalues can be estimated to be -1.341 * 0.001 and -1.278 1 0.001 au. Most striking is the change in the correlation energy, which has been calculated to be -0.039 a.u. in the triangular and -0.047 a.u. in the linear configuration.