Article ID Journal Published Year Pages File Type
5390056 Chemical Physics Letters 2006 5 Pages PDF
Abstract
A modified tight-binding method, MTB, is presented for carbon and hydrocarbon systems. This simple and very fast quantum chemical model provides accurate values for heats of formation and molecular geometries. The MTB method is very promising for atomic simulations of carbon nanostructures and hydrocarbons.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Modified tight-binding model for fast and accurate estimation of thermochemistry and molecular structure. Parameters and results for hydrocarbons
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