BondAngles - Maple Help
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QuantumChemistry

  

BondAngles

  

 compute one or all bond angles of a molecule

  

 

Calling Sequence

Parameters

Description

Examples

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

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 3-atom bond angles

output BondAnglesmol;

outputtable3,1,2=a(H-O-O),95.82017719,4,2,1=a(H-O-O),95.82003619

(2)

Compute all bond angles including the dihedral angle

output BondAnglesmol, dihedral=true;

outputtable4,2,1,3=a(H-O-O-H),93.97378730,3,1,2=a(H-O-O),95.82017719,4,2,1=a(H-O-O),95.82003619

(3)

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

output BondAnglesmol, 1,2,3;

output32.00034141

(4)

or

output BondAnglesmol, 1,2,3;

output32.00034141

(5)

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

output BondAnglesmol, 1,2,3,4;

output89.72692682

(6)

or

output BondAnglesmol, 1,2,3,4;

output89.72692682

(7)

See Also

BondDistances

 

 

 

 


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