Single excitations on multideterminantal CI wavefunctions: A treatment of the left—right correlation in multiple metal—metal bonds. Application to Cr2H6

✍ Scribed by Roland Wiest; Alain Strich; Jean Demuynck; Marc Bénard; Per E.M. Siegbahn

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 496 KB
• Volume: 122
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)87245-6

✦ Synopsis

The triple Cr-Cr bond between IWO ~rigonal planar CrH3 moieks is smdied by rnwns or CAS SCF calculations. The potenGa1 energy cuwe appears dis.sociaGve ar the CAS SCF level for bolh Ihc eclipsed and the staggered codormaGons. The use 01 a Cl expansion resnicwd 10 single enciwions from a properly selected mul~irekrcnce basis reverses this picture and produces a shallow minimum ror Ihe slaggered conrormalion.