Lithium Hydride molecule (ab initio and Kimball) |
The total density of the groundstate of the LiH molecule has been computed with GAMESS
(Gaussian98 gives the same result, but a contour drawing program has to be bought separately). The structure and energy are optimized at the RHF/6-311G model chemistry. The density contours were plotted with (slightly improved) Pltorb/Dendif, two accompanying free tools of (free) GAMESS (running under Linux (SuSE 5.2) and X-windows). The total energy Watch the electron density sharing between the core and the H-ligand showing a remarkable "covalent" bond contribution for the "ionpair" Li+ / H- . LiH: Final Results of Parameter-Optimization RHF/6-311g Kimball D % Etot -7.984655 -7.985005 -0.0044 Re 1.605600 1.605630 0.0019 Vne -20.419674 -20.423953 -0.021 Vee 3.468685 3.465214 -0.10 Parameters determined: (-V/T = 2.0000000) k1 = 1.02897160 k2 = 1.23924503 s1 = 0.27885572 s2 = 0.29125954 Kimball radii (bohr): P(Li 1s^{2}) Q(LiH) R(eccentr.of H^{+}) 0.5630405 2.0221093 0.4490507 Find Minimum of 2.25*k1/P^{2} - 9/P + 2.25*k2/Q^{2} - 2/(P+Q) + 1/(P+Q+R) - (3 - (R/Q)^{2})/Q + 3*s1/P + 3*s2/Q gives the above Etot, and P,Q,R, from which Re, Vne, and Vee are computed. Parameter-Optimization with G2 Theory G2/6-311g Kimball D % Etot -8.022475 -8.022485 -0.00012 Re 1.5946 1.59415 -0.028 Bond 56.6 56.6 0 kcal/mol Parameters determined: (-V/T = 2.0000000) k1 = 1.02480344 k2 = 1.23244364 s1 = 0.27877144 s2 = 0.28887416 Kimball radii (bohr): P(Li 1s^{2}) Q(LiH) R(eccentr.of H^{+}) 0.5607208 2.0066350 0.44516027 Near the two nuclei the isodenses have been cut out in order to prevent the printpaper to be transformed into wet, black pulp. Gamess , Gaussian 98 Last changes April 26, 2016 |