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Application of the many-body perturbation theory to molecular complex formation

P. Baňacký

Scientific-Research Institute, Faculty of Pharmacy, Komenský University, 880 34 Bratislava

 

Abstract:  The many-body perturbation theory up to the second order with the Hamiltonian of CNDO/2 method was applied to the study of benzene—Cl2, ammonia—CI2, ammonia—F2, ammonia—FC1, and ammonia—C1F complexes formation. Calculated total interaction energy and equilibrium geometry of the benzene—CI2 system are in good agreement with the experiment. Results obtained for ammonia—halogen complexes are in quantitative agreement with the ab initio SCF MBS ones. In spite of the good values of the calculated total interaction energy for the studied systems individual interaction terms calcu­lated in this manner seem to be incorrect.

Full paper in Portable Document Format: 332a145.pdf

 

Chemical Papers 33 (2) 145–152 (1979)

Tuesday, November 29, 2022

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