Elements

Elements

Module for handling elements and their electron configurations.

Elements with corresponding atomic numbers, atomic masses, name, electron configuration, large core, small core (w/o semi-core).

SUBSHELLS_NAMES

Names of the subshells (s,p,d,f,g,h,i,k,l,m).

electron_distribution4element(elem::AbstractString, nsh4l::Vector{Int})

Distribute electrons among first atomic orbitals in nsh4l[1]s nsh4l[2]p nsh4l[3]d nsh4l[4]f... order considering the Hund's rule and electron configuration of the atom. Average occupations to account for the spin degeneracy and hybridization.

element_fullname_from_label(elem::AbstractString)

Return the element full name

ncoreorbs(elem::AbstractString, coretype::Symbol=:large)

Guess the number of core orbitals in the element.

coretype:

• :large - large core (w/o semi-core)
• :small - small core (w/ semi-core)
• :none - no core

nuclear_charge_of_centre(elem::AbstractString)

Return the nuclear charge of the element.

Occupation of the subshell with quantum numbers $n$ and $l$.

• n::Int64: $n$-quantum number of the subshell.

• l::Int64: $l$-quantum number of the subshell.

• nel::Int64: Number of electrons in the subshell.

n_orbitals_in_subshell(shell::Char)

Return the number of orbitals in the subshell.

parse_electron_configuration(e::AbstractString)

Parse the electron configuration string and return the number of electrons in each subshell. e.g. "[He] 2s^2 2p^6 3s^2 3p^6" -> [SubShell(1,0,2), SubShell(2,0,2), SubShell(2,1,6), SubShell(3,0,2), SubShell(3,1,6)]