An ab initio electronic density study of the CH4–Ar, CH4–Xe, CH4–H2O and CH4–H2S complexes: insights into the nature of the intermolecular interaction
| العنوان: | An ab initio electronic density study of the CH4–Ar, CH4–Xe, CH4–H2O and CH4–H2S complexes: insights into the nature of the intermolecular interaction |
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| المؤلفون: | Fernando Pirani, David Cappelletti, Federica Frati, Alessio Bartocci, Leonardo Belpassi, Luiz F. Roncaratti, Francesco Tarantelli |
| المصدر: | Molecular physics 113 (2015): 3992–3999. doi:10.1080/00268976.2015.1100344 info:cnr-pdr/source/autori:Bartocci, Alessio; Frati, Federica; Roncaratti, Luiz F.; Cappelletti, David; Tarantelli, Francesco; Belpassi, Leonardo; Pirani, Fernando/titolo:An ab initio electronic density study of the CH4-Ar, CH4-Xe, CH4-H2O and CH4-H2S complexes: insights into the nature of the intermolecular interaction/doi:10.1080%2F00268976.2015.1100344/rivista:Molecular physics (Print)/anno:2015/pagina_da:3992/pagina_a:3999/intervallo_pagine:3992–3999/volume:113 |
| سنة النشر: | 2015 |
| مصطلحات موضوعية: | Electron density, Scattering, Chemistry, ab initio calculations, Biophysics, Ab initio, charge transfer, methane adducts, Condensed Matter Physics, Elementary charge, Scattering experiments, non covalent intermolecular interactions, Chemical physics, Ab initio quantum chemistry methods, Potential energy surface, Physical and Theoretical Chemistry, Atomic physics, Molecular Biology, Topology (chemistry), Electronic density |
| الوصف: | The main point of this paper concerns the theoretical characterisation of the effects induced by the intermolecular interaction on the electron density upon the formation of CH4-H2X (X=O,S) and CH4-Ng (Ng=Ar,Xe) complexes. The work has been stimulated by recent molecular scattering beams experiments, which point out differences in both strength and anisotropy of the intermolecular potential between CH4-H2X respect to reference CH4-Ng systems. Herein, attention is focused on the electronic charge polarisation and particularly charge transfer (CT) effects between involved partners, directly related to the topology of the full potential energy surface. The modification of electron density and the occurrence of CT have been evaluated via the charge displacement function worked out by high level ab initio calculations. Moreover, in the case of a specific configuration of CH4-H2O system, we define the leading interaction components, including their relative stabilising role and test our intermolecular potential model with reference to ab initio calculations. The results obtained indicate that CT clearly affects the strength and the anisotropy of CH4-H2O complex, and covers a minor and negligible role for CH4-H2S and the noble gas complexes, respectively. |
| اللغة: | English |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a79b64966d8f4ba3b5a67ba4b02b3306Test http://hdl.handle.net/11391/1368225Test |
| حقوق: | CLOSED |
| رقم الانضمام: | edsair.doi.dedup.....a79b64966d8f4ba3b5a67ba4b02b3306 |
| قاعدة البيانات: | OpenAIRE |
| الوصف غير متاح. |