DFT and MP2 Study of Intermolecular Interaction of 5-Aminotetrazole and Hydrazine: Enthalpy of Formation of Hydrazinium 5-Aminotetrazolate in the Gas Phase

2014 ◽  
Vol 39 (4) ◽  
pp. 496-503 ◽  
Author(s):  
Alireza Najafi Chermahini ◽  
Hossein Farrokhpour ◽  
Mohammadbagher Eghbalsaeid ◽  
Abbas Teimouri
Keyword(s):  
Gas Phase ◽  
Intermolecular Interaction ◽  
Enthalpy Of Formation

Group Additive Values for the Gas Phase Standard Enthalpy of Formation of Hydrocarbons and Hydrocarbon Radicals

2005 ◽  
Vol 109 (33) ◽  
pp. 7466-7480 ◽  
Author(s):  
Maarten K. Sabbe ◽  
Mark Saeys ◽  
Marie-Françoise Reyniers ◽  
Guy B. Marin ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Gas Phase ◽  
Enthalpy Of Formation ◽  
Standard Enthalpy ◽  
Standard Enthalpy Of Formation ◽  
Hydrocarbon Radicals

On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl

2002 ◽  
Vol 106 (11) ◽  
pp. 2727-2747 ◽  
Author(s):  
Branko Ruscic ◽  
Albert F. Wagner ◽  
Lawrence B. Harding ◽  
Robert L. Asher ◽  
David Feller ◽  
...  
Keyword(s):  
Hydroxyl Radical ◽  
Gas Phase ◽  
Enthalpy Of Formation ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
The Enthalpy Of Formation

Enthalpy of formation of ketene, ethynol, and their analogs in the gas phase

1986 ◽  
Vol 35 (11) ◽  
pp. 2404-2405 ◽  
Author(s):  
V. M. Orlov ◽  
A. A. Krivoruchko ◽  
A. D. Misharev ◽  
V. V. Takhistov
Keyword(s):  
Gas Phase ◽  
Enthalpy Of Formation

Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water

2001 ◽  
Vol 105 (1) ◽  
pp. 1-4 ◽  
Author(s):  
Branko Ruscic ◽  
David Feller ◽  
David A. Dixon ◽  
Kirk A. Peterson ◽  
Lawrence B. Harding ◽  
...  
Keyword(s):  
Hydroxyl Radical ◽  
Gas Phase ◽  
Enthalpy Of Formation ◽  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Bond Dissociation

scholarly journals Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

2021 ◽  
Author(s):  
Sehr Naseem-Khan ◽  
Jean-Philip Piquemal ◽  
G. Andrés Cisneros
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Gas Phase ◽  
Intermolecular Interaction ◽  
Binding Energies ◽  
Electrostatic Model ◽  
Polarizable Force Fields ◽  
Density Fitting ◽  
Exchange Repulsion ◽  
Dispersion Term

The description of each separable contribution of the intermolecular interaction is a useful approach to develop polarizable force fields (polFF). The Gaussian Electrostatic Model (GEM) is based on this approach, coupled with the use of density fitting techniques. In this work, we present the implementation and testing of two improvements of GEM: the Coulomb and Exchange-Repulsion energies are now computed with separate frozen molecular densities, and a new dispersion formulation inspired by the SIBFA polFF, which has been implemented to describe the dispersion and charge–transfer interactions. Thanks to the combination of GEM characteristics and these new features, we demonstrate a better agreement of the computed structural and condensed properties for water with experimental results, as well as binding energies in the gas phase with the ab initio reference compared with the previous GEM* potential. This work provides further improvements to GEM and the items that remain to be improved, and the importance of the accurate reproduction for each separate contribution.

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