Characterization of Homonuclear Diatomic Ions by Semiempirical Morse Potential Energy Curves. 2. The Rare Gas Positive Ions

1997 ◽  
Vol 101 (17) ◽  
pp. 3088-3101 ◽  
Author(s):  
E. C. M. Chen ◽  
J. G. Dojahn ◽  
W. E. Wentworth
Keyword(s):  
Potential Energy ◽  
Morse Potential ◽  
Potential Energy Curves ◽  
Rare Gas ◽  
Positive Ions

scholarly journals The van der Waals interactions in rare-gas dimers: the role of interparticle interactions

2016 ◽  
Vol 18 (4) ◽  
pp. 3011-3022 ◽  
Author(s):  
Yu-Ting Chen ◽  
Kerwin Hui ◽  
Jeng-Da Chai
Keyword(s):  
Potential Energy ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Potential Energy Curves ◽  
Rare Gas ◽  
Interparticle Interactions ◽  
Nuclear Interactions

We investigate the potential energy curves of rare-gas dimers with various ranges and strengths of interparticle interactions (nuclear–electron, electron–electron, and nuclear–nuclear interactions).

scholarly journals Strength, character, and directionality of halogen bonds involving cationic halogen bond donors

2017 ◽  
Vol 203 ◽  
pp. 47-60 ◽  
Author(s):  
Kevin E. Riley ◽  
Khanh-An Tran
Keyword(s):  
Potential Energy ◽  
Halogen Bond ◽  
Model System ◽  
Potential Energy Curves ◽  
Chloride Salt ◽  
Halogen Bonds ◽  
Charged Species ◽  
Implicit Solvation Model ◽  
The Stability

Halogen bonds involving cationic halogen bond donors and anionic halogen bond acceptors have recently been recognized as being important in stabilizing the crystal structures of many salts. Theoretical characterization of these types of interactions, most importantly in terms of their directionality, has been limited. Here we generate high-quality symmetry adapted perturbation theory potential energy curves of a H3N–CC–Br+⋯Cl− model system in order to characterize halogen bonds involving charged species, in terms of contributions from electrostatics, exchange, induction, and dispersion, with special emphasis on analyzing contributions that are most responsible for the directionality of these interactions. It is found that, as in the case of neutral halogen bonds, exchange forces are important contributors to the directionality of charged halogen bonds, however, it is also found that induction effects, which contribute little to the stability and directionality of neutral halogen bonds, play a large role in the directionality of halogen bonds involving charged species. Potential energy curves based on the ωB97X-D/def2-TZVP/C-PCM method, which includes an implicit solvation model in order to mimic the effects of the crystal medium, are produced for both the H3N–CC–Br+⋯Cl− model system and for the 4-bromoanilinium⋯Cl− dimer, which is based on the real 4-bromoanilinium chloride salt, whose crystal structure has been determined experimentally. It is found that, within a crystal-like medium, charged halogen bond are significantly weaker than in the gas phase, having optimum interaction energies up to approximately −20 kcal mol−1.

State-of-the-art correlated ab initio potential energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2

2003 ◽  
Vol 119 (4) ◽  
pp. 2102-2119 ◽  
Author(s):  
Petr Slavı́ček ◽  
René Kalus ◽  
Petr Paška ◽  
Iva Odvárková ◽  
Pavel Hobza ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
State Of The Art ◽  
Potential Energy Curves ◽  
Rare Gas
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