QuantumChemistry
BondDistances
compute one or all bond distances in a molecule
Calling Sequence
Parameters
Description
Examples
BondDistancesmolecule BondDistancesmolecule, i, j BondDistancesmolecule, i, j BondDistancesmolecule, i, jBondDistancesmoleculei, moleculej
molecule
-
list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates
i
integer; index denoting the i-th list of an atom and its coordinates in molecule
i,j
sequence of integers; the indices of the two atoms in the bond
[i,j]
list of integers; the indices of the two atoms in the bond
{i,j}
set of integers; the indices of the two atoms in the bond
molecule[i]
list; list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates
The BondDistances(molecule) calling sequence returns all of the bond distances in the molecule as a table.
The BondDistancesmolecule, i, j calling sequence returns the bond distance between the i and j atoms in the molecule.
The BondDistancesmolecule, i,j calling sequence returns the bond distance between the i and j atoms in the molecule.
The BondDistances(molecule[i], molecule[j]) calling sequence returns the bond distance between the i and j atoms.
The bond angles are returned as floats in units of the given data.
withQuantumChemistry:
Consider the molecule hydrogen peroxide
mol≔ O, 0.7247, 0, 0, O, −0.7247, 0, 0, H, 0.8233, −0.7, −0.6676,H, −0.8233, −0.6175, 0.7446;
mol≔O,0.72470000,0,0,O,−0.72470000,0,0,H,0.82330000,−0.70000000,−0.66760000,H,−0.82330000,−0.61750000,0.74460000
Compute all bond distances
output≔ BondDistancesmol;
output≔table⁡2,4=O-H,0.97234632,1,2=O-O,1.44940000,1,3=O-H,0.97232285
Compute the bond distance between atoms 1 and 2
output≔ BondDistancesmol, 1,2;
output≔1.44940000
or
output ≔ BondDistancesmol, 1, 2;
output≔BondDistances⁡mol1,mol2
See Also
BondAngles
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