QuantumChemistry
BondDistances
compute one or all bond distances in a molecule
Calling Sequence
Parameters
Description
Examples
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 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.
Consider the molecule hydrogen peroxide
Compute all bond distances
Compute the bond distance between atoms 1 and 2
or
See Also
BondAngles
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