Some observations on the computed forms of the bond rupture surfaces in H2, CH4 and C2H6

✍ Scribed by E.M. Evleth; E. Kassab

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 582 KB
• Volume: 131
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)80568-1

✦ Synopsis

The potential surfaces for bond ruptures in Ha, CH4, and C2He are examined in their reducedenergy forms. For CH bond rupture in methane, the 6-31G** reduced energies found at the two-confguration SCF level are nearly identical to previously published higher-level treatments. It is shown that reduced forms of the potentialenergy surface are linear in logarithmic space along considerable portions of the bond rupture coordinates in the three structures examined. This linearity enables a comparison of different computational methodologies to be made and allows assignment of regions of possible artifactual behavior. In addition, it enables computational procedures to be formulated in which the surfaces for radical-radical recombinations can be reliably explored at reduced cost.