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WOLFRAM NOTEBOOK
Atoms
Atoms
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In life and the Wolfram Language, chemistry starts with the . Atoms of each chemical element can be represented along with isotopes and atomic ions.
Creation
Creation
A helium atom:
Atom["He"]
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Atom[He]
A carbon-13 isotope:
Atom["C","MassNumber"->13]
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Atom[C,MassNumber13]
A lithium cation:
Atom["Li","FormalCharge"->1]
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Atom[Li,FormalCharge1]
A fluoride anion:
Atom["F","FormalCharge"->-1]
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Atom[F,FormalCharge-1]
Properties
Properties
Individual objects become much more exciting and very computable when placed inside of a . Setting to prevents automatic addition of hydrogen atoms to fill open valences for a given atom.
{Molecule[{Atom["He"]},ValenceFillingNone],Molecule[{Atom["C","MassNumber"->13]},ValenceFillingNone],Molecule[{Atom["Li","FormalCharge"->1]},ValenceFillingNone],Molecule[{Atom["F","FormalCharge"->-1]},ValenceFillingNone]}
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Molecule,Molecule,Molecule,Molecule
Look up the atomic mass with
MoleculeValueMolecule,Molecule,Molecule,Molecule,"AtomicMass"
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{{},{},{},{}}
The SMILES syntax can be used to create atoms with significantly less typing. verifies that indeed the two objects are identical.
A helium atom, carbon-13 isotope, lithium cation and fluoride anion:
{Molecule["[He]"],Molecule["[13C]"],Molecule["[Li+]"],Molecule["[F-]"]}
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Molecule,Molecule,Molecule,Molecule
The resulting objects are identical:
SameQ[{Molecule["[He]"],Molecule["[13C]"],Molecule["[Li+]"],Molecule["[F-]"]},{Molecule[{Atom["He"]},ValenceFillingNone],Molecule[{Atom["C","MassNumber"->13]},ValenceFillingNone],Molecule[{Atom["Li","FormalCharge"->1]},ValenceFillingNone],Molecule[{Atom["F","FormalCharge"->-1]},ValenceFillingNone]}]
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True
Atoms can also be represented using a .
{ChemicalFormula["He"],ChemicalFormula["Li+"],ChemicalFormula["F-"]}
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,,
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