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Application of the method of increments to the adsorption of H 2 S on graphene
Author(s) -
Paulus Beate,
Rosciszewski Krzysztof
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22233
Subject(s) - atomic orbital , graphene , adsorption , molecular orbital , molecule , chemistry , surface (topology) , linear combination of atomic orbitals , atomic physics , molecular physics , computational chemistry , physics , quantum mechanics , mathematics , geometry , electron
The method of increments is applied to the adsorption energy of H 2 S 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