Abstract
AbstractThe method of increments is applied to the adsorption energy of H2S on a graphene layer using a CCSD(T) correlation treatment. We determine the incremental expansion for the correlation contribution to the adsorption energy in terms of localized orbitals of the molecule and the surface. The changes in the correlation energy of the molecule and the individual localized surface orbitals are repulsive and small, the major contributions arise from the joint correlation of molecule and surface orbitals. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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