화학공학소재연구정보센터
Journal of Chemical Physics, Vol.109, No.1, 157-161, 1998
A CCSD(T) study of the He center dot NO molecular complex
Calculations at the CCSD(T) level of theory employing the cc-pVTZ, aug-cc-pVTZ and aug-cc-pVqZ basis sets are reported. Both the (2)A' and the (2)A " states are considered, as well as the two linear structures, He . NO and He . ON. The highest level of calculation, CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ, indicates that the global minimum is a skewed T-shaped structure, in agreement with recent CEPA calculations, but in disagreement with MP4 calculations, which concluded that the linear He . ON isomer was the lowest energy geometry. Although the highest level of theory used here indicates that the (2)A' surface is the lower in energy, the ordering of the (2)A' and the (2)A " surfaces has not yet been firmly established. The interaction energy is calculated to be similar to 27 cm(-1), and estimated as being similar to 30 cm(-1) at the basis set limit.