Computational Chemistry Data Dictionary energy
Download 4.58 Kb.
|
| Computational Chemistry Data Dictionary
energy – the ability to do work; in the context of molecules it represents the stability of a molecular structure (typically in kcal/mol or kJ/mol) potential energy surface (PES) – a mathematical function that gives the energy of a molecular complex as a function of the coordinates of all atomic nuclei zero-point energy (ZPE) – the lowest possible energy that a quantum mechanical system may have van der Waals (vdW) complex – a weakly bound molecular complex of atoms and molecules held together by intermolecular attractions such as van der Waals forces and/or hydrogen bonds stationary state – an unvarying structure in a molecular reaction scheme that is stabilized energetically transition state – state corresponding to the highest energy along the reaction coordinate rate constant – is the proportionality constant that quantifies the rate of a chemical reaction (which is equal to the product of the rate constant and the concentrations of all reactants). For unimolecular reactions it has units of s-1, bimolecular reactions it has units of cm3∙molecules-1∙s-1 or M-1∙s-1, trimolecular reactions it has units of cm6∙molecules-2∙s-1 or M-2∙s-1, etc. density functional theory (DFT) – a computational quantum mechanical modelling method used in chemistry to investigate the electronic structure of many-body systems (atoms, molecules, molecular complexes) nudged elastic band (NEB) – a method for finding stationary and transition states between reactants and products. The method optimizes a number of intermediate images along the reaction path. image number – label for the image in a reaction path being optimized by the NEB method M06 density functional – one of the popular approximate exchange-correlation energy functionals in DFT (Minnesota Functionals – Myz) used to optimize molecular structures and quantify energies basis sets – in computational chemistry this represents a set of functions that are used to represent the electronic wave function used in DFT or other quantum chemistry methods. Popular basis sets include the Pople (i.e. 6-311++G**) and Dunning (i.e. aug-cc-pVTZ) basis sets. Directory: uploads uploads -> 587 Return function, r i(X) r i(0) r i(1) r i(2) r i(3) 1 0 2 4 6 Thermal Station, I 2 0 1 5 6 3 0 3 5 6 10 uploads -> Department of science and humanities department of mathematics part-a questions and answers uploads -> The Case Against the nypd’s Quota-Driven ‘Broken Windows’ Policing What Is It? uploads -> For want of a nail uploads -> Ownership Models There are two different types of ownership models uploads -> Police Militarization uploads -> City of rising star regular meting thursday, july 14, 2016 uploads -> Township of winfield uploads -> Stop Militarizing Law Enforcement Act of 2014 uploads -> The Black Panther Party’s Ten-Point Program What We Want Now! Download 4.58 Kb. Share with your friends:
|