Spectroscopic properties of the cyanide ion calculated by SCEP CEPA

✍ Scribed by Peter Botschwina

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 347 KB
• Volume: 114
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)85055-7

✦ Synopsis

Spectroscopic properties of the cyanide anion have been calculated from h@ly correlated SCEP CEPA wavefunctions. The rotational constant B,, and the vibrational frequency v of 1zC'4N-are predicted to be 56.22 GHz and 2052 cm-'. respcctivcly, with an uncertninty of about 0.3%. The &pole moment UI the vibrational ground state 1s calculated to be 0.63 D and the integrated molar IR intensity of absorption amounts to 749 cm2 mol-'. The CH dissociation energy of HCN is obkuned to beDo = 518 kl mol-I. l.Introduction