LiHMNDO

LiHMNDO - -.80110 .00000 .00000 -.43387 PX Li 2 -.34007...

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MNDO CALCULATION RESULTS 1SCF MNDO GEO-OK VECTORS BONDS LiH ________________________________________________________________________________ FINAL HEAT OF FORMATION = 26.97779 KCAL TOTAL ENERGY = -19.78933 EV ELECTRONIC ENERGY = -27.20810 EV CORE-CORE REPULSION = 7.41878 EV IONIZATION POTENTIAL = 8.38124 NO. OF FILLED LEVELS = 1 MOLECULAR WEIGHT = 7.948 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 H 2 Li 1.61000 * 1 EIGENVECTORS ROOT NO. 1 2 3 4 5 -8.38124 .63258 2.45221 2.45221 5.60161 S H 1 .84520 .15858 .00000 .00000 .51039 S Li 2 .41231
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Unformatted text preview: -.80110 .00000 .00000 -.43387 PX Li 2 -.34007 -.57714 .00000 .00000 .74247 PY Li 2 .00000 .00000 .92376 -.38298 .00000 PZ Li 2 .00000 .00000 .38298 .92376 .00000 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 H -.4287 1.4287 2 Li .4287 .5713 DIPOLE X Y Z TOTAL POINT-CHG. 3.315 .000 .000 3.315 HYBRID 2.929 .000 .000 2.929 SUM 6.244 .000 .000 6.244 ATOMIC ORBITAL ELECTRON POPULATIONS 1.42871 .33999 .23130 .00000 .00000 BONDING CONTRIBUTION OF EACH M.O. 1.6324 -.1437 .0000 .0000 -1.4887 BOND ORDERS AND VALENCIES H 1 Li 2 ------------------------------ H 1 .816209 Li 2 .816209 .816209...
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This document was uploaded on 02/22/2012.

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