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DMol 3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function [1] basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials [2] from first principles.
David R. Lide (ed), CRC Handbook of Chemistry and Physics, 84th Edition. CRC Press. Boca Raton, Florida, 2003; Section 4, Properties of the Elements and Inorganic Compounds; Density of Molten Elements and Representative Salts
Density is an intensive property in that increasing the amount of a substance does not increase its density; rather it increases its mass. Other conceptually comparable quantities or ratios include specific density , relative density (specific gravity) , and specific weight .
For any substance, the number density can be expressed in terms of its amount concentration c (in mol/m 3) as = where N A is the Avogadro constant. This is still true if the spatial dimension unit, metre, in both n and c is consistently replaced by any other spatial dimension unit, e.g. if n is in cm −3 and c is in mol/cm 3 , or if n is in L ...
Relative density can be calculated directly by measuring the density of a sample and dividing it by the (known) density of the reference substance. The density of the sample is simply its mass divided by its volume. Although mass is easy to measure, the volume of an irregularly shaped sample can be more difficult to ascertain.
A special type of area density is called column density (also columnar mass density or simply column density), denoted ρ A or σ. It is the mass of substance per unit area integrated along a path; [ 1 ] It is obtained integrating volumetric density ρ {\displaystyle \rho } over a column: [ 2 ] σ = ∫ ρ d s . {\displaystyle \sigma =\int \rho ...
Change in volume with increasing ethanol fraction. The molar volume of a substance i is defined as its molar mass divided by its density ρ i 0: , = For an ideal mixture containing N components, the molar volume of the mixture is the weighted sum of the molar volumes of its individual components.
The kilogram per cubic metre (symbol: kg·m −3, or kg/m 3) is the unit of density in the International System of Units (SI). It is defined by dividing the SI unit of mass , the kilogram , by the SI unit of volume , the cubic metre .