module Chemistry.Element ( Element , atomicNumber , element , elementBySymbol , shellElectrons , valanceElectrons , covalentBounds ) where data Element = Element { atomicNumber :: Int , symbol :: String , _name :: String , _weight :: Double } | Unknown deriving (Eq, Show) ptable :: [Element] ptable = [ Element 1 "H" "Hydrogen" 1.008 , Element 2 "He" "Helium" 4.002602 , Element 3 "Li" "Lithium" 6.941 , Element 4 "Be" "Beryllium" 9.012182 , Element 5 "B" "Boron" 10.811 , Element 6 "C" "Carbon" 12.011 , Element 7 "N" "Nitrogen" 14.007 , Element 8 "O" "Oxygen" 15.999 , Element 9 "F" "Fluorine" 18.9984032 , Element 10 "Ne" "Neon" 20.1797 , Element 11 "Na" "Sodium" 22.989768 , Element 12 "Mg" "Magnesium" 24.305 , Element 13 "Al" "Alluminium" 26.981 , Element 14 "Si" "Silicon" 28.085 , Element 15 "P" "Phosphous" 30.973 , Element 16 "S" "Sulphur" 32.066 , Element 17 "Cl" "Chlorine" 35.4527 , Element 18 "Ar" "Argon" 39.948 , Element 19 "K" "Potassium" 39.0983 , Element 20 "Ca" "Calcium" 40.078 , Element 21 "Sc" "Scandium" 44.95591 , Element 22 "Ti" "Titanium" 47.88 , Element 23 "V" "Vanadium" 50.9415 , Element 24 "Cr" "Chromium" 51.9961 , Element 25 "Mn" "Manganese" 54.93805 , Element 26 "Fe" "Iron" 55.845 , Element 27 "Co" "Cobalt" 58.933 , Element 28 "Ni" "Nickel" 58.6934 , Element 29 "Cu" "Copper" 63.546 , Element 30 "Zn" "Zinc" 65.39 , Element 31 "Ga" "Gallium" 69.723 , Element 32 "Ge" "Germanium" 72.61 , Element 33 "As" "Arsenic" 74.92159 , Element 34 "Se" "Selenium" 78.96 , Element 35 "Br" "Bromine" 79.904 , Element 36 "Kr" "Krypton" 83.8 , Element 37 "Rb" "Rubidium" 85.4678 , Element 38 "Sr" "Strontium" 87.62 , Element 39 "Y" "Yttrium" 88.90585 , Element 40 "Zr" "Zirconium" 91.224 , Element 41 "Nb" "Niobium" 92.90638 , Element 42 "Mo" "Molybdenum" 95.94 , Element 43 "Tc" "Technetium" 98.9063 , Element 44 "Ru" "Ruthenium" 101.07 , Element 45 "Rh" "Rhodium" 102.9055 , Element 46 "Pd" "Palladium" 106.42 , Element 47 "Ag" "Silver" 107.8682 , Element 48 "Cd" "Cadmium" 112.411 , Element 49 "In" "Indium" 114.82 , Element 50 "Sn" "Tin" 118.71 , Element 51 "Sb" "Antimony" 121.75 , Element 52 "Te" "Tellurium" 127.6 , Element 53 "I" "Iodine" 126.90447 , Element 54 "Xe" "Xenon" 131.29 , Element 55 "Cs" "Caesium" 132.90543 , Element 56 "Ba" "Barium" 137.327 , Element 57 "La" "Lanthanum" 138.9055 , Element 58 "Ce" "Cerium" 140.115 , Element 59 "Pr" "Praseodymium" 140.90765 , Element 60 "Nd" "Neodymium" 144.24 , Element 61 "Pm" "Promethium" 146.9151 , Element 62 "Sm" "Samarium" 150.36 , Element 63 "Eu" "Europium" 151.965 , Element 64 "Gd" "Gadolinium" 157.25 , Element 65 "Tb" "Terbium" 158.92534 , Element 66 "Dy" "Dysprosium" 162.5 , Element 67 "Ho" "Holmium" 164.93032 , Element 68 "Er" "Erbium" 167.26 , Element 69 "Tm" "Thulium" 168.93421 , Element 70 "Yb" "Ytterbium" 173.04 , Element 71 "Lu" "Lutetium" 174.967 , Element 72 "Hf" "Hafnium" 178.49 , Element 73 "Ta" "Tantalum" 180.9479 , Element 74 "W" "Tungsten" 183.85 , Element 75 "Re" "Rhenium" 186.207 , Element 76 "Os" "Osmium" 190.2 , Element 77 "Ir" "Iridium" 192.22 , Element 78 "Pt" "Platinum" 195.08 , Element 79 "Au" "Gold" 196.96654 , Element 80 "Hg" "Mercury" 200.59 , Element 81 "Tl" "Thallium" 204.3833 , Element 82 "Pb" "Lead" 207.2 , Element 83 "Bi" "Bismuth" 208.98037 , Element 84 "Po" "Polonium" 208.9824 , Element 85 "At" "Astatine" 209.9871 , Element 86 "Rn" "Radon" 222.0176 , Element 87 "Fr" "Francium" 223.0197 , Element 88 "Ra" "Radium" 226.0254 , Element 89 "Ac" "Actinium" 227.0278 , Element 90 "Th" "Thorium" 232.0381 , Element 91 "Pa" "Protactinium" 231.0359 , Element 92 "U" "Uranium" 238.0289 , Element 93 "Np" "Neptunium" 237.0482 , Element 94 "Pu" "Plutonium" 244.0642 , Element 95 "Am" "Americium" 243.0614 , Element 96 "Cm" "Curium" 247.0703 , Element 97 "Bk" "Berkelium" 247.0703 , Element 98 "Cf" "Californium" 251.0796 , Element 99 "Es" "Einsteinium" 252.0829 , Element 100 "Fm" "Fermium" 257.0951 , Element 101 "Md" "Mendelevium" 258.0986 , Element 102 "No" "Nobelium" 259.1009 , Element 103 "Lr" "Lawrencium" 260.1053 , Element 104 "Rf" "Rutherfordium" 261.1087 , Element 105 "Db" "Dubnium" 262.1138 , Element 106 "Sg" "Seaborgium" 263.1182 , Element 107 "Bh" "Bohrium" 262.1229 , Element 108 "Hs" "Hassium" 265 , Element 109 "Mt" "Meitnerium" 266 , Element 110 "Ds" "Darmstadtium" 269 , Element 111 "Rg" "Roentgenium" 272 , Element 112 "Cn" "Copernicium" 285 , Element 113 "Uut" "Ununtrium" 284 , Element 114 "Uug" "Ununquadium" 289 , Element 115 "Uup" "Ununpentium" 288 , Element 116 "Uuh" "Ununhexium" 293 , Element 117 "Uus" "Ununseptium" 294 , Element 118 "Uuo" "Ununoctium" 294 ] -- | Find element by its atomic number -- -- > atomicNumber (element 8) == 8 element :: Int -> Element element n = f n ptable where f :: Int -> [Element] -> Element f _ [] = Unknown f x (e:es) | atomicNumber e == x = e | otherwise = f x es -- | Find element by its symbol -- -- > atomicNumber (elementBySymbol "O") == 8 elementBySymbol :: String -> Element elementBySymbol ns = f ns ptable where f :: String -> [Element] -> Element f _ [] = Unknown f xs (e:es) | symbol e == xs = e | otherwise = f xs es -- | Show number of electrons in each shell -- -- > let e = element 8 -- > shellElectrons e == [2, 6] shellElectrons :: Element -> [Int] shellElectrons e = filter (> 0) $ f (fillShells (atomicNumber e)) where f :: [(Int, Int, Int)] -> [Int] f ss = [sum (g n ss) | n <- [1..m]] where m = (length ss + 1) `div` 2 g l = map (\(a,_,c) -> if a == l then c else 0) -- | Number of valance electrons -- -- > let e = element 8 -- > valanceElectrons e == 6 valanceElectrons :: Element -> Int valanceElectrons e = last (shellElectrons e) -- | Number of covalent bounds in element -- -- > let e = element 8 -- > covalentBounds e == 2 covalentBounds :: Element -> Int covalentBounds e = min n (8-n) where n = valanceElectrons e -- How many electrons are in each subshell subshellMaxElectrons :: [Int] subshellMaxElectrons = [2, 6, 10, 14, 18] -- Generate possible config for given maximum number of shells. -- The order is based on Aufbau principle. -- http://en.wikipedia.org/wiki/Aufbau_principle shellConfigGen :: Int -> [(Int, Int)] shellConfigGen n = [(i,m-i) | m <- [2..n+n], i <- [((m+1) `div` 2)..m-1] ] -- Fill shells with given number of electrons fillShells :: Int -> [( Int -- Shell number , Int -- Shell type , Int -- #Electrons )] fillShells = f (shellConfigGen 5) where f :: [(Int, Int)] -> Int -> [(Int, Int, Int)] f [] _ = [] f ((i,j):xs) m | m == 0 = [] | m < l = [(i, j, m)] | otherwise = (i, j, l) : f xs (m - l) where l = subshellMaxElectrons !! (j-1)