Different kinds of SCF and post-SCF methods were used for the calculations of geometry and inversional barrier (if any) of the H2NO radical. The UHF and ROHF type wavefunctions predict a definitive pyramidal structure with relatively small (0.9-0.3 kcal/mol) inversion barriers. Taking 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry