Theoretical study of linear Cn (n=6−10) and HCnH (n=2−10) molecules

✍ Scribed by Qiang Fan; Gary V. Pfeiffer

• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 545 KB
• Volume: 162
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(89)87010-1

✦ Synopsis

The geometric and electronic structures and the total and binding (chemisorption) energies of linear C. (n= 6-10) and H&H (n= 2-l 0) molecules have been predicted via RHF ab initio calculations. For C, clusters the bonding structures are predicted to be cumulene type, with n-even clusters hating triplet ground states and n-odd species having singlet ground states. For HC.H molecules, the n-even species are predicted to have singlet ground states with polyyne-type bonding while the n-odd molecules are predicted to have triplet ground states with intermediate cumulene-polyynatype bonding.