Properties of fluorobenzene⋅⋅⋅Ar and p-difluorobenzene⋅⋅⋅Ar complexes: Ab initio study
- 15 August 1993
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 99 (4) , 2809-2811
- https://doi.org/10.1063/1.465189
Abstract
The potential energy surfaces of fluorobenzene...Ar and p‐difluorobenzene...Ar were studied by ab initio calculations with inclusion of second‐order Mo/ller–Plesset correlation energy. The optimal structures of both complexes agree nicely with experimental data. The theoretical stabilization enthalpy for the second complex (294 cm−1) agrees well with the experimental data (190–242 cm−1). The fluorine substitution of the benzene molecule does not influence the characteristics of the respective complex. The dipole moment of both complexes was calculated; in both cases the electron transfer from fluorobenzene to Ar was found.Keywords
This publication has 15 references indexed in Scilit:
- Ground state potential surface for van der Waals complexes: Ab initio second-order Mo/ller–Plesset study on benzene...N2 van der Waals moleculeThe Journal of Chemical Physics, 1993
- Vibrational dynamics of the benzene…argon complexChemical Physics Letters, 1992
- A b i n i t i o second- and fourth-order Mo/ller–Plesset study on structure, stabilization energy, and stretching vibration of benzene⋅⋅⋅X (X=He,Ne,Ar,Kr,Xe) van der Waals moleculesThe Journal of Chemical Physics, 1992
- High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization EnergyCollection of Czechoslovak Chemical Communications, 1992
- A b i n i t i o calculations on the structure, stabilization, and dipole moment of benzene⋅⋅⋅Ar complexThe Journal of Chemical Physics, 1991
- Floppy structure of the benzene dimer: Ab initio calculation on the structure and dipole momentThe Journal of Chemical Physics, 1990
- Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failuresChemical Reviews, 1988
- Weak interactions between small systems. Models for studying the nature of intermolecular forces and challenging problems for ab initio calculationsChemical Reviews, 1988
- Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–FJournal of Computational Chemistry, 1983
- The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics, 1970