Orbital-Free Density Functional Theory for Molecular Structure Calculations
نویسندگان
چکیده
We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations. AMS subject classifications: 35Q55, 65N25, 65N30, 81Q05
منابع مشابه
Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3
The molecular structure of iridabenzene (C5 H5 Ir)(PH3 )3 was calculated by the B3LYP density functional model using LANL2DZ basis set for Ir and 6-31G(d) for other atoms. The results from natural bond orbital (NBO) analysis have provided new insights into Ir–ligand bonding, the hybridization of atoms and the electronic structure of the title molecule. The NBO calculations show that σ(Ir-C2) bo...
متن کاملEvaluation of C60 nano-structure performance as nano-carriers of procarbazine anti-cancer drug using density functional theory methods
The study examined surface adsorption of fullerene C60 with anticancer drug procarbazine in gas and solvent (water) phases using the DFT method. In doing so, the structure of the procarbazine, fullerene and their derivatives were first geometrically optimized in three different configurations with a base set of 6-31 g * and B3LYP hybrid functions. Then, IR calculations, frontier molecular orbit...
متن کاملNatural Bond Orbital (NBO) Study of (5H-tetrazol-1-yl)(triphenylphosphine)gold [Au(tetz)(PPh3)]
In this research work, we studied theoretically the structural properties of (5H-tetrazol-1-yl)(triphenylphosphine)gold or [Au(tetz)(PPh3)] by density functional theory (DFT) method at LANL2DZ level. All calculations were performed at 298.15 K and 1 atmosphere. Firstly, the bond lengths, bond angles, dihedral angles and natural charge density on atoms of the compound were calculated. The depend...
متن کاملInvestigation of hydralazine drug adsorption on functionalized single-walled carbon nanotubes by density functional theory (DFT) method
Background: In recent years, advances in nanotechnology presents opportunities to overcome limitations in targeted drug delivery. Nano drug carriers have the ability to change the pharmacokinetics of drugs and can improve efficacy and reduce side effects. The objective of the present work is to study the interaction of Hydralazine with functionalized carbon nanotubes by performing density funct...
متن کاملFT-IR and NMR Spectroscopic Investigation and Hybrid Computational DFT/HF Analysis on the Molecular Structure of NSPD
Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...
متن کاملQuantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations
In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2008