BondDistances - Maple Help

QuantumChemistry

 BondDistances
 compute one or all bond distances in a molecule

 Calling Sequence ${\mathbf{BondDistances}}\left({\mathbf{molecule}}\right)$

Parameters

 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

Description

 • 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  calling sequence returns the bond distance between the i and j atoms in the molecule.
 • 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.

Examples

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):$

Consider the molecule hydrogen peroxide

 >
 ${\mathrm{mol}}{≔}\left[\left[{"O"}{,}{0.72470000}{,}{0}{,}{0}\right]{,}\left[{"O"}{,}{-0.72470000}{,}{0}{,}{0}\right]{,}\left[{"H"}{,}{0.82330000}{,}{-0.70000000}{,}{-0.66760000}\right]{,}\left[{"H"}{,}{-0.82330000}{,}{-0.61750000}{,}{0.74460000}\right]\right]$ (1)

Compute all bond distances

 >
 ${\mathrm{output}}{≔}{table}{}\left(\left[\left({2}{,}{4}\right){=}\left[{"O-H"}{,}{0.97234632}\right]{,}\left({1}{,}{2}\right){=}\left[{"O-O"}{,}{1.44940000}\right]{,}\left({1}{,}{3}\right){=}\left[{"O-H"}{,}{0.97232285}\right]\right]\right)$ (2)

Compute the bond distance between atoms 1 and 2

 >
 ${\mathrm{output}}{≔}{1.44940000}$ (3)

or

 >
 ${\mathrm{output}}{≔}{1.44940000}$ (4)

or

 >
 ${\mathrm{output}}{≔}{1.44940000}$ (5)

or

 > $\mathrm{output}≔\mathrm{BondDistances}\left(\mathrm{mol}\left[1\right],\mathrm{mol}\left[2\right]\right)$
 ${\mathrm{output}}{≔}{1.44940000}$ (6)
 >