A systematic CCSD(T) study of long-range and noncovalent interactions between benzene and a series of first- and second-row hydrides and rare gas atoms.
Binding energies, potential energy curves, and equilibrium intermonomer distances describing the interaction between benzene and a series of first- and second-row hydrides and rare gas atoms are calculated using coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) in conjunction with a large augmented quadruple-zeta basis set (aug-cc-pVQZ). These benchmark results are accurate to within one eighth of 1 kcal/mol and, as such, provide a reliable foundation for the development and testing of more approximate methods for calculating long-range and noncovalent interactions.
Crittenden
Deborah L
DL
Research School of Chemistry, Australian National University, ACT, Australia 0200. deborah@rsc.anu.edu.au
D001554:Benzene / Q000737:chemistry*; D004583:Electrons; D006859:Hydrogen / Q000737:chemistry*; D007700:Kinetics; D008968:Molecular Conformation; D005741:Noble Gases / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D005741:Noble Gases; D006859:Hydrogen; D001554:Benzene