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Ab initio calculations on the stabilization energy and vibrational frequencies of the C6H6…SF6 dimer

✍ Scribed by H.-H. Ritze; W. Radloff

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
667 KB
Volume
221
Category
Article
ISSN
0009-2614

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✦ Synopsis

The van der Waals complex benzene-SF, has been studied theoretically by ab initio calculations using MP2 theory. A C, symmetry has been found for the equilibrium configuration in contrast to the Cs, symmetry derived using a pairwise atom-atom Lennard-Jones potential. Thus, good agreement has been achieved between the theoretical (550 cm-') and the experimental value (610 f 80 cm-') for the stabilization enthalpy as well as the theoretical and experimental van der Waals stretch mode in the electronic ground state of the heterodimer. Estimates of the dipole moment and the torsional van der Waals vibrations of the complex are given.

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