Abstract
We propose a simple scheme for decomposition of molecular functions into single-center components. The problem of three-dimensional integration in molecular systems thus reduces to a sum of one-center, atomic-like integrations which are treated using standard numerical techniques in spherical polar coordinates. The resulting method is tested on representative diatomic and polyatomic systems for which we obtain five- or six-figure accuracy using a few thousand integration points per atom.
Keywords
Polyatomic ionDiatomic moleculeScheme (mathematics)Simple (philosophy)Numerical integrationCenter (category theory)Atom (system on chip)PhysicsMoleculeComputer scienceChemistryMathematicsQuantum mechanicsMathematical analysisCrystallography
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Publication Info
- Year
- 1988
- Type
- article
- Volume
- 88
- Issue
- 4
- Pages
- 2547-2553
- Citations
- 2694
- Access
- Closed
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Cite This
Axel D. Becke
(1988).
A multicenter numerical integration scheme for polyatomic molecules.
The Journal of Chemical Physics
, 88
(4)
, 2547-2553.
https://doi.org/10.1063/1.454033
Identifiers
- DOI
- 10.1063/1.454033