SCF CI calculation on HCN: HCN dissociation curves

✍ Scribed by Gabriel J. Vazquez; Jean-François Gouyet

• Publisher: Elsevier Science
• Year: 1979
• Tongue: English
• Weight: 548 KB
• Volume: 65
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(79)80283-3

✦ Synopsis

SCP CI H-CN dissociation curves are reported for several singlet excited states. Predissociatton seems the main photofragmentation process leading to CN(B 2~*) and thus it is questionable whether HCN is 1 proper molecule to test dissociation models based on a single repukive surface; however, there is ako some indication of direct dissociation. Some comments on the process producing CN (-4 '11) are included_ A cross section related to the 1 'A" predissociation is reported The exponential fitting to our 2 I-* repulsive state gave V(eV) = 33 exp [ -067 d CH (X)1_ Large angdar effects are found on the 2 *A'-rI1 state. The calculations suggest the existence of metastabble excited HCN (IX") molecules with dCH = 2 5 A.