Units in Computational Chemistry
Bohr: atomic unit of length (a0)
- equal to the radius of the first Bohr orbit for a hydrogen atom
- 5.29 x 10-11 m, typically 5.29 nm (nanometers)
- 52.9 picometers (pm), 0.529 Angstroms
Hartree: unit of energy
- equal to twice the energy of a ground state hydrogen atom
- equivalent to 627.5 kcal mole-1
Debye: unit of dipole moment
Bond lengths and bond angles
- bond lengths: angstroms (1 x 10-10 meters)