BondDistances - Maple Help
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QuantumChemistry

  

BondDistances

  

compute one or all bond distances in a molecule

  

 

Calling Sequence

Parameters

Description

Examples

Calling Sequence

BondDistancesmolecule
BondDistancesmolecule, i, j
BondDistancesmolecule, i, j BondDistancesmolecule, i, jBondDistancesmoleculei, moleculej

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 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 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.

Examples

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;

molO,0.72470000,0,0,O,−0.72470000,0,0,H,0.82330000,−0.70000000,−0.66760000,H,−0.82330000,−0.61750000,0.74460000

(1)

Compute all bond distances

output BondDistancesmol;

outputtable2,4=O-H,0.97234632,1,2=O-O,1.44940000,1,3=O-H,0.97232285

(2)

Compute the bond distance between atoms 1 and 2

output BondDistancesmol, 1,2;

output1.44940000

(3)

or

output BondDistancesmol, 1,2;

output1.44940000

(4)

or

output  BondDistancesmol, 1, 2;

output1.44940000

(5)

or

outputBondDistancesmol1,mol2

output1.44940000

(6)

 

See Also

BondAngles

 

 

 

 


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