Bond distance and vibrational spectrum of the molecular cation NO+2

✍ Scribed by Timothy J. Lee

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 457 KB
• Volume: 188
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85106-k

✦ Synopsis

The equilibrium bond distance, vibrational frequencies, infrared intensities, and potential energy force constants (through quartic force constants) have been determined for the molecular cation NO:. Very large atomic natural orbital (ANO) oneparticle basis sets have been used in conjunction with the singles and doubles coupled-cluster (CCSD) and CCSD(T) electron correlation methods in this study. The AN0 basis sets include up through g-type functions. At the highest level of theory the equilibrium N-O bond distance is computed to be 1.122 A, and the uncertainty in this value is conservatively estimated to be k 0.003 A. The fundamental vibrational frequencies are predicted to occur at 1384, 625 and 2344 cm-' for vi ( or), v2( x,) and v,(o,), respectively.