화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.114, No.43, 11663-11669, 2010
Ab Initio Study of Hydrazinyl Radical: Toward a DMBE Potential Energy Surface
A series of stationary structures of the hydrazinyl radical have been characterized by optimization at the CCSD(T)/cc-pVTZ level of theory. CCSD(T)/aug-cc-pVXZ single-point calculations have also been carried out at the optimized geometries with basis sets of different cardinal numbers (X = T, Q), which were used to obtain accurate energies via extrapolation to the complete basis set limit. A discussion on the analytical modeling of the potential energy surface of hydrazinyl is also presented.