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1. (a) state Law of multiple proportion (2) (b) A compound contains
1. (a) state Law of multiple proportion (2) (b) A compound contains

... Discuss the shape and hybridization of the following molecules using the VSEPR theory (i) Becl2 (ii) NH3 (iii) C2H2 (iv) PCl5 ...
Total quadruple photoionization cross section of Beryllium in a
Total quadruple photoionization cross section of Beryllium in a

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A Variational Approach to the Schrödinger–Poisson System

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13 Classical and quantum statistics

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ON POSSIBILITY OF MEASUREMENT OF THE

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Bonding to Titanium - American Chemical Society

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Lecture Trends in the Periodic Table - NGHS

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... generally. They are especially important, for example, in the cohesion and self-assembly of graphenic nanostructures including nanotubes and planar graphene-based systems, which have attracted strong recent interest in the condensed matter community. Much work has been done on the vdW interaction in ...
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Electron spin and probability current density in quantum mechanics
Electron spin and probability current density in quantum mechanics

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Density functional theory

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function, which in this case is the spatially dependent electron density. Hence the name density functional theory comes from the use of functionals of the electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions. In many cases the results of DFT calculations for solid-state systems agree quite satisfactorily with experimental data. Computational costs are relatively low when compared to traditional methods, such as Hartree–Fock theory and its descendants based on the complex many-electron wavefunction.Despite recent improvements, there are still difficulties in using density functional theory to properly describe intermolecular interactions (of critical importance to understanding chemical reactions), especially van der Waals forces (dispersion); charge transfer excitations; transition states, global potential energy surfaces, dopant interactions and some other strongly correlated systems; and in calculations of the band gap and ferromagnetism in semiconductors. Its incomplete treatment of dispersion can adversely affect the accuracy of DFT (at least when used alone and uncorrected) in the treatment of systems which are dominated by dispersion (e.g. interacting noble gas atoms) or where dispersion competes significantly with other effects (e.g. in biomolecules). The development of new DFT methods designed to overcome this problem, by alterations to the functional and inclusion of additional terms to account for both core and valence electrons or by the inclusion of additive terms, is a current research topic.
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