Fulminic acid (HCNO): bent versus linear equilibrium structure?

✍ Scribed by Minh Tho Nguyen; K. Pierloot; L.G. Vanquickenborne

• Book ID: 103031887
• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 419 KB
• Volume: 181
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(91)90226-y

✦ Synopsis

The equilibrium structure of fulminic acid (HCNO) was reexamined using different levels of MO calculations. The geometry was fully optimized at the MPn (n = 2-4), CISD and MCSCF levels, using 6-3 I G**, 6-3 1 lG** and DZP basis sets. Within a rigidbender approximatton, the potential energy function for the HCN bending was also determined using various CASSCF-MRCI wavefunctions, based on an ANO-type basis set (of 5s3pld/4s2p quality). Although our best calculations are in favour of a bent equilibrium structure, the energy difference between the linear and bent structure is too small to allow a confident conclusion to be drawn.