Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems

2015 ◽  
Vol 142 (10) ◽  
pp. 104111 ◽  
Author(s):  
Yuuichi Orimoto ◽  
Ryohei Yamamoto ◽  
Peng Xie ◽  
Kai Liu ◽  
Akira Imamura ◽  
...  
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Counterpoise Method

Sodium Interaction with Disodium Terephthalate Molecule: an Ab Initio Study

MRS Advances ◽  
2016 ◽  
Vol 1 (53) ◽  
pp. 3579-3584 ◽  
Author(s):  
Mahasin Alam Sk ◽  
Sergei Manzhos
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Terephthalic Acid ◽  
Disodium Salt ◽  
Ab Initio Study ◽  
Binding Mechanism ◽  
Carboxylate Groups ◽  
Organic Electrode ◽  
Occupied Orbital ◽  
Electron Occupation

ABSTRACTDisodium terephthalate (Na2TP), which is a disodium salt of terephthalic acid, is very promising organic electrode material for Na-ion batteries. We present an ab initio study of Na binding mechanism with Na2TP molecule. Specially, we provide the interaction energy of Na atom(s), effect of Na concentration on interaction energy, electronic properties of clean and Na attached Na2TP, and Na binding mechanism with Na2TP. We show that up to eight Na atoms can be attached to a single Na2TP molecule. The interaction energy of Na atoms varies from -0.79 to -0.66 eV with attachment of one to eight Na atoms. The adsorbed Na atom interacts with O atoms of carboxylate group and Na atoms of the salt molecule. The interaction between adsorbed Na and C atoms of the molecule is found to be not important for Na bindings. Attachment of a single Na atom generates a singly occupied orbital which becomes doubly occupied with attachment of second Na atoms. Attachment of more than two Na atoms leads to electron occupation of bonding orbitals formed between Na atoms and the carboxylate groups.

scholarly journals Particularly strong C–H⋯π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane

2015 ◽  
Vol 17 (44) ◽  
pp. 29475-29478 ◽  
Author(s):  
Rodrigo A. Cormanich ◽  
Neil S. Keddie ◽  
Roberto Rittner ◽  
David O'Hagan ◽  
Michael Bühl
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Benzene Molecule ◽  
Π Interactions ◽  
High Level

According to high-level ab initio results (SCS-MP2/CBS), the interaction energy between all-cis 1,2,3,4,5,6-hexafluorocyclohexane and a benzene molecule is at least −6 kcal mol−1, remarkably large for C–H⋯π interactions between hydrocarbons.

Fast approximation of the first-order intermolecular interaction energy: ab initio calculations using biorthogonal orbitals

2001 ◽  
Vol 547 (1-3) ◽  
pp. 209-217 ◽  
Author(s):  
Thierry Visentin ◽  
Christine Cézard ◽  
Gaétan Weck ◽  
Elise Kochanski ◽  
Lilyane Padel
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interaction Energy ◽  
Intermolecular Interaction ◽  
Intermolecular Interaction Energy ◽  
First Order

Ab initio Hartree- Fock calculations of the interaction energy of bimolecular complexes

1994 ◽  
Vol 307 ◽  
pp. 239-259 ◽  
Author(s):  
Cory C. Pye ◽  
Raymond A. Poirier ◽  
Dake Yu ◽  
Péter R. Surján
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Hartree Fock

scholarly journals A new He–CO interaction energy surface with vibrational coordinate dependence. I. Ab initio potential and infrared spectrum

1997 ◽  
Vol 107 (23) ◽  
pp. 9921-9928 ◽  
Author(s):  
Tino G. A. Heijmen ◽  
Robert Moszynski ◽  
Paul E. S. Wormer ◽  
Ad van der Avoird
Keyword(s):  
Infrared Spectrum ◽  
Ab Initio ◽  
Interaction Energy ◽  
Energy Surface ◽  
Coordinate Dependence

Ab initio computation of the interaction energy curves for some low-lying states of CO which dissociate to ground-state3 P O and3 P C atoms

1992 ◽  
Vol 82 (1-2) ◽  
pp. 153-163 ◽  
Author(s):  
M. E. Rosenkrantz ◽  
J. E. Bohr ◽  
D. D. Konowalow
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Ab Initio Computation
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