Subject: SLATER ORBITALS-THANKS AND A REQUEST

From: "E. Lewars" <[email-masked]>
Date: Fri, 7 Nov 1997 12:54:54 -0500 (EST)

Friday 1997 Nov 7

  Thanks to all those who responded to my question about Slater orbitals; I will
post a summary and an explanation in a couple days.

  One more request: if anyone has an extended Hueckel program and a couple
minutes to spare, could he/she tell me what eigenvalues and eigenvectors it
gives for H-He+ at an internuclear distance of 0.800 A (1.512 a.u.); at 0.774 A
(1.463  a.u.) ?  Unfortunately, most programs probably aren't parameterized
for helium, in the mistaken belief that it can't form strong bonds.
(I can do _ab initio_ calculations on this molecule; but I have a reason for
wanting the extended Hueckel result).

  Thanks

   E. Lewars
====================

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From: satyam <[email-masked]>
Date: Fri, 7 Nov 1997 15:28:58 -0500 (EST)

A quick calculation using HYPERCHEM5.01  version 

gives the following result :

H-He+       R=0.8 Ang          R=0.774 Ang

HOMO        -25.8147  eV       -25.8767 eV
LUMO        - 2.3698  eV       - 1.2903 eV

The results with Weighted Diffusion option gives the following

HOMO       -26.1629  eV       -26.2390
LUMO       - 0.9855  eV       + 0.2135

Satyam

> wanting the extended Hueckel result).

             -----------------------------------------------------
                            Dr. Satyam Priyadarshy
                    107D, Chevron, Department of Chemistry
             University of Pittsburgh, Pittsburgh, PA 15260, U.S.A
             Fon/Fax: +1-412-624-8200(Extn 1217or 8589) / 624-8552
             email: [email-masked] OR [email-masked]
             -----------------------------------------------------