![]() ![]() In the Mulliken scheme, all the electrons would then be assigned to this atom. In principle, a complete basis set for a molecule can be spanned by placing a large set of functions on a single atom. This choice, although still arbitrary, relates the partitioning in some way to the electronegativity difference between the corresponding atoms.Īnother problem is the Mulliken charges are explicitly sensitive to the basis set choice. ![]() If the coefficients of the basis functions in the molecular orbital are C μi for the μ'th basis function in the i'th molecular orbital, the density matrix terms are:ĭ μ ν = 2 ∑ i C μ i C ν i ∗ in the ratio between the latter. Mulliken, after whom the method is named. Mulliken charges arise from the Mulliken population analysis and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR ) procedures.
0 Comments
Leave a Reply. |
Details
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |