A new non-symmetric N(OH)3 species: Comparison with the C3 species and thermochemistry at the HF, DFT, MP2, MP4 and CCSD(T) levels of theory

A new non-symmetric N(OH)3 species more stable than the C3 structure is found at Density Functional Theory (B3PW91, B3LYP), MP2, MP4 and CCSD(T) levels with extended basis sets. C1 and C3 structures are qualitatively different from those of the As(OH)3 molecule. Energy differences and interconversion barriers become smaller with increasing inclusion of electronic correlation. However at the MP2, MP4 and CCSD(T) levels, these differences increase with basis set quality. ZPE corrections lead to barrier collapse but only at the CCSD(T)/AVTZ level. The C1 and C3 MP2/AVTZ infrared spectra are given for future studies.