The geometry of the H2NO radical: do the quantum mechanical results converge?

✍ Scribed by Istvan Komaromi; Jean M.J. Tronchet

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 610 KB
• Volume: 215
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85700-x

✦ Synopsis

Different kinds of SCF and post-SCF methods were used for the calculations of geometry and inversional barrier (if any) of the HsNO radical. The UHF and ROHF type wavefunctions predict a definitive pyramidal structure with relatively small (0.9-0.3 kcal/mol) inversion barriers. Tak@ into account the electron correlation with relatively large basis sets the structure became planar (using MPn and CCD methods) and nearly planar with negligible inversional barrier (with CISD, QCISD(T) and CCD-ST(CCD) wavefunctions) using a wide range of Gaussian basis sets.