CNDO/2
Complete Neglect of Differential Overlap (CNDO) is one of the first
zero-differential overlap
.
CNDO/2 is the main version of CNDO. The method was first introduced by John Pople and collaborators.[1][2][3][4][5]
Background
An earlier method was
molecular orbitals. CNDO/1 and CNDO/2 were developed from this method by explicitly including the electron-electron repulsion terms, but neglecting many of them, approximating some of them and fitting others to experimental data from spectroscopy
.
Methodology
Quantum mechanics provides equations based on the
wavefunctions
.
CNDO can be used for both
molecular orbitals and open shell molecules, which are radicals with unpaired electrons. It is also used in solid state and nanostructures calculations.[6]
CNDO is considered to yield good results for
lowest unoccupied molecular orbital
are reported from the closed shell approach.
See also
References
- ^ J. Pople and D. Beveridge, Approximate Molecular Orbital Theory, McGraw-Hill, 1970.
- Journal of Chemical Physics, 43, S129, (1965)
- Journal of Chemical Physics, 43, S136, (1965)
- Journal of Chemical Physics, 44, 3289 (1966)
- Journal of Chemical Physics, 47, 158 (1967)
- ^ Mudar A. Abdulsattar, ‘Size effects of semiempirical large unit cell method in comparison with nanoclusters properties of diamond-structured covalent semiconductors’, Physica E 41, 1679 (2009).
External links
- CNDO/2 Calculation (Pirika)
- Molecular Modeling for Educators
- Density Functional Modelling of Point Defects in Semiconductors
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