【摘 要】
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The hydrogen bond and halogen bond have attracted more and more attention.In this work,12 halogen bonded and 3 hydrogen bonded models are adopted to scan the potential energy surface in the second-ord
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The hydrogen bond and halogen bond have attracted more and more attention.In this work,12 halogen bonded and 3 hydrogen bonded models are adopted to scan the potential energy surface in the second-order M(o)ller-Plesset perturbation level of theory.The results show that the potential energy surfaces of both HB and XB are angular distortional and the energy components of SAPT decomposition shows that the dominant contribution to angular distortion comes from exchange repulsion term.The potential energy surfaces gets flatter with the elongation of the bond length and the potential well of XB was narrower than that of HB.The best fitting functions for angular distortional and the flatting character of angular terms are also studied and they are combined into a modified Buckingham potential to describe the anisotropic distribution of the charge density on halogen atoms.This work indicates that the character of the potential energy surface has been reproduced.These results will shed light on a better understanding on halogen bond and hydrogen bond and the optimization of halogen bond force fields.
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