Theoretical study on the (O2-HF) complex |
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| Authors: | Nobuaki Tanaka Wade N Sisk |
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| Institution: | a Department of Environmental Science and Technology, Faculty of Engineering, Shinshu University, 4-17-1 Wakasato, Nagano, Nagano 380-8553, Japan
b Chemistry Department, University of North Carolina at Charlotte, 9201 University City Blvd., Charlotte, NC 28223-0001, USA |
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| Abstract: | The potential energy surface of the (O2-HF)+ complex has been investigated theoretically. Equilibrium structure has been calculated at the UCCSD/6-311++G(2d,2p) and UCCSD/aug-cc-pVTZ levels of theory. Two stable complexes, T-shape and collinear, have been found on the surface whose interaction energies are calculated to be −12.36 and −10.19 kcal mol−1, respectively, at the UCCSD(T)/aug-cc-pVTZ level after correcting for the basis set superposition error (BSSE). Natural bond orbital (NBO) analysis revealed intermolecular charge transfers occur followed by intramolecular charge rearrangement. A large contribution from the nF to π* OO is found. |
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| Keywords: | HF O2 Complex CCSD Ab initio O2+ |
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