Energy decomposition analysis of covalent bonds and intermolecular interactions

Energy decomposition analysis of covalent bonds and intermolecular interactions.

An energy decomposition analysis method is implemented for the analysis of both covalent bonds and intermolecular interactions on the basis of single-determinant Hartree-Fock (HF) (restricted closed shell HF, restricted open shell HF, and unrestricted open shell HF) wavefunctions and their density functional theory analogs. For HF methods, the total interaction energy from a supermolecule calcu...

Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach

An energy decomposition scheme based on the block-localized wave function ~BLW! method is proposed. The key of this scheme is the definition and the full optimization of the diabatic state wave function, where the charge transfer among interacting molecules is deactivated. The present energy decomposition ~ED!, BLW-ED, method is similar to the Morokuma decomposition scheme in definition of the ...

Bifurcation and Chaos in Size-Dependent NEMS Considering Surface Energy Effect and Intermolecular Interactions

The impetus of this study is to investigate the chaotic behavior of a size-dependent nano-beam with double-sided electrostatic actuation, incorporating surface energy effect and intermolecular interactions. The geometrically nonlinear beam model is based on Euler-Bernoulli beam assumption. The influence of the small-scale and the surface energy effect are modeled by implementing the consistent ...

Covalent Bonds

Analysis and decomposition of energy consumption and energy intensity in Iran’s industrial sectors

One of the factors influencing the growth and development of any country depends on the development of its industries. This effective portion is one of the nation's largest energy consumers. Study of energy consumption and energy intensity trends in various sectors is a Major step in the planning and policy-making in the energy sector and opens a wide horizon in front of policymakers in these i...