Energy intermolecular interaction

Mirsky K 1978 The determination of the intermolecular interaction energy by empirical methods Computing in Crystaiiography ed R Schenk ef a/(Delft, The Netherlands Delft University) p 169... 

Xantheas, S.S. (1996) On the importance ofthe fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy, J. Chem. Phys., 104, 8821-8824. 

Keywords Polarizable force fields, Intermolecular interactions, Energy decomposition, Density... 

SIBFA [2, 13] is a polarizable molecular mechanics procedure, formulated as a sum of five energy contributions, each of which is destinated to reproduce its counterpart from reference EDA ab initio computations. The intermolecular interaction energy is formulated as ... 

Piquemal J-P, Marquez A, Parisel O, Giessner-Prettre C (2005) A CSOV Study of the difference between HF and DFT Intermolecular Interaction Energy Values the importance of the charge transfer contribution. J Comput Chem 26 1052... 

Piquemal J-P, Chevreau H, Gresh N (2007) Towards a separate reproduction of the contributions to the Hartree-Fock and DFT intermolecular interaction energies by polarizable molecular mechanics with the SIBFA potential.J Chem Theory Comput 3 824... 

Piquemal J-P, Gresh N, Giessner-Prettre C (2003) Improved formulas for the calculation of the electrostatic contribution to intermolecular interaction energy from multipolar expansion of the electronic distribution. J Phys Chem A 107 10353... 

Gresh N, Piquemal J-P, Krauss M (2005) Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contribution of the intermolecular interaction energy. Comparisons with parallel ab initio computations. J Comput Chem 26 1113... 

Eml denotes the intermolecular interaction energy of the ligand in the given environment (receptor site or aqueous solution). The entropy term was then... 

Halgren, T. A. (1999) MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and intermolecular-interaction energies and geometries. J. Comput. Chem. 20, 730-748. 

Structural chemists have nowadays at their disposal a wide range of reliable methods for the quantitative estimation of intermolecular interaction energies. 

With bonded, NP-HPLC sorbents, such as the porous aminopropylsilica sorbents, the distribution constant, abSii, can be equated with the solubility parameter, 6, which in turn is a measure of the intermolecular interaction energy per unit volume of the polypeptide in a pure liquid such that... 

NMR techniques have been applied mostly to molecules in the liquid state or in solution, since experimental difficulties limit measurements in the vapor phase. Fortunately highly advanced instruments are available that enable dilute samples to be employed, approaching the situation, in nonpolar solvents, of weak intermolecular interactions. Energy barriers accessible with NMR techniques can be between 25 and 105 kJ mol . Sensitivity to biased equilibria is low since it is hard to detect chemical species present in amounts lower than 5%. 

J. Caillet and P. Claverie, Theoretical evaluations of the intermolecular interaction energy of a crystal application to the analysis of crystal geometry, Acta Crystallogr. B, 34 (1978) 3266. 

Within the supermolecular approach, the total intermolecular interaction energy (AE) of a complex A---B is evaluated as the difference between the energy of the complex (EA" B) and the sum of the energies of its subsystems (EA, EB) ... 

The above equation is very conveniently used as the computation of the total energy is the standard quantum-chemical procedure. However, a purely theoretical problem arises when using monomer-centered basis set for evaluation of EA and EB according to (20.1) The intermolecular interaction energy will suffer from what is known as basis set superposition error (BSSE) [3], In order to overcome this unphysical effect which usually manifests itself in too negative interaction energies, one frequently applies the so-called counterpoise correction [4],... 

Because of the efficiency, the density functional theory also became an object of interest for the purpose of evaluation of intermolecular interaction energies for nucleic acid base complexes. Most standard functionals provide qualitatively a good picture of interactions in H-bonded nucleic acid base pairs. However, they completely fail for stacked complexes. This is due to the inability of current functionals to describe correctly the dispersion energy. Several routes were proposed to alleviate this deficiency with different rates of success [9-12],... 

Contrary to the previously described supermolecular approach, perturbation theory treatment allows for the partition of the interaction energy into physically interpretable components. The most frequently used method for this purpose is symmetry-adapted perturbation theory (SAPT) [13]. More recently, great effort has also been invested in the development of DFT-SAPT [14-16], In the present contribution, we use the variational-perturbational scheme [17-20], In this approach, the intermolecular interaction energy components are determined based on the wave functions of the subsystems evaluated in the dimer-centered basis set. Thus, both interaction energy and its components are BSSE-free. More details about this scheme can be found elsewhere [21-23]. The total intermolecular interaction energy at the MP2 level of theory can be expressed as follows ... 

Fig. 20.1 The average, the maximal and the minimal values of intermolecular interaction energy for stacked nucleic acid base complexes calculated at the MP2/aug-cc-pVDZ level of theory...

Fig. 20.3 The total intermolecular interaction energy and the first-order electrostatic interaction for 54 structures of guanine-adenine complex...

A. HeBelmann, G. Jansen, M. Schtitz, Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting A new efficient method to study intermolecular interaction energies. J. Chem. Phys. 122, 014103 (2005)... 

W.A. Sokalski, S. Roszak, Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond. J. Mol. Struct. (Theochem.) 234, 387-400 (1991)... 

A priori, this situation could be ascribed to two principal factors (a) the greater intrinsic stability of the form N(7)H (b) the higher value of the crystal packing forces in the case of the N(7)H form, a complex problem which may perhaps be simplified by comparing the intermolecular interaction energies in the dimer (86) with those in the hypothetical dimer (87), which differs from 86 only in the shift of the proton from N-7 to N-9 of the bases involved. 

The results of Table XIX indicate that, in fact, the intermolecular interaction energies are significantly greater in the dimer 86 than in the dimer 87. It may certainly be extrapolated that the same situation would prevail in higher polymers of the two types. It is also interesting to underline that the major part of the bonding energy comes from the electrostatic component. 

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