Accurate Potential Energy Surfaces for the Three Lowest Electronic States of N(2D) + H2(X1∑g+) Scattering Reaction
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DOI: 10.1021/acsomega.9b01395
Abstract: The three lowest full three-dimensional adiabatic and three diabatic global potential energy surfaces are reported for the title system. The accurate ab initio method (MCSCF/MRCI) with larger basis sets (aug-cc-pVQZ) is used to reduce the… read more here.
Keywords: potential energy; energy surfaces; three lowest; reaction ... See more keywords