BondAngles - Maple Help

QuantumChemistry

 BondAngles
 compute one or all bond angles of a molecule

 Calling Sequence BondAngles(molecule, option) BondAngles(molecule, i, j, k) BondAngles(molecule, i, j, k, l) BondAngles(molecule, [i,j,k]) BondAngles(molecule, [i,j,k,l]) BondAngles(molecule[i], molecule[j], molecule[k]) BondAngles(molecule[i], molecule[j], molecule[k], molecule[l])

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,k - sequence of integers; the indices of the three atoms in the bond angle i,j,k,l - sequence of integers; the indices of the four atoms in the dihedral bond angle [i,j,k] - list of integers; the indices of the three atoms in the bond angle [i,j,k,l] - list of integers; the indices of the four atoms in the dihedral bond angle molecule[i] - list; list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates option - (optional) dihedral=true or false (default)

Description

 • The BondAngles(molecule, option) calling sequence returns all of the 3-atom bond angles in the molecule as a table.
 • The BondAngles(molecule, i, j, k) calling sequence returns the bond angle formed by the i, j, and k atoms in the molecule.
 • The BondAngles(molecule, i, j, k, l) calling sequence returns the dihedral bond angle formed by the i, j, k, and l atoms.
 • The BondAngles(molecule, [i,j,k]) calling sequence returns the bond angle formed by the i, j, and k atoms in the molecule.
 • The BondAngles(molecule, [i,j,k,l]) calling sequence returns the dihedral bond angle formed by the i, j, k, and l atoms.
 • The BondAngles(molecule[i], molecule[j], molecule[k]) calling sequence returns the bond angle.
 • The BondAngles(molecule[i], molecule[j], molecule[k], molecule[l[) calling sequence returns the dihedral bond angle.
 • If the optional keyword dihedral in BondAngles(molecule, option) is set to true, then all dihedral angles are also returned.
 • The bond angles are returned as floats in units of degrees.

Examples

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Consider the molecule hydrogen peroxide

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

Compute all 3-atom bond angles

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 ${\mathrm{output}}{≔}{table}{}\left(\left[\left({3}{,}{1}{,}{2}\right){=}\left[{"a\left(H-O-O\right)"}{,}{95.82017719}\right]{,}\left({4}{,}{2}{,}{1}\right){=}\left[{"a\left(H-O-O\right)"}{,}{95.82003619}\right]\right]\right)$ (2)

Compute all bond angles including the dihedral angle

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 ${\mathrm{output}}{≔}{table}{}\left(\left[\left({4}{,}{2}{,}{1}{,}{3}\right){=}\left[{"a\left(H-O-O-O\right)"}{,}{93.97378730}\right]{,}\left({3}{,}{1}{,}{2}\right){=}\left[{"a\left(H-O-O\right)"}{,}{95.82017719}\right]{,}\left({4}{,}{2}{,}{1}\right){=}\left[{"a\left(H-O-O\right)"}{,}{95.82003619}\right]\right]\right)$ (3)

Compute the bond angle formed by atoms 1, 2, and 3

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 ${\mathrm{output}}{≔}{32.00034141}$ (4)

or

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 ${\mathrm{output}}{≔}{32.00034141}$ (5)

Compute the dihedral angle formed by atoms 1, 2, 3, and 4

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 ${\mathrm{output}}{≔}{89.72692682}$ (6)

or

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 ${\mathrm{output}}{≔}{89.72692682}$ (7)
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