BondDistances - Maple Help
For the best experience, we recommend viewing online help using Google Chrome or Microsoft Edge.

Online Help

All Products    Maple    MapleSim

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)
 > 

 See Also