AM1* parameters for bromine and iodine |
| |
Authors: | Hakan Kayi Timothy Clark |
| |
Institution: | 1. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universit?t Erlangen-Nürnberg, N?gelsbachstra?e 25, 91052, Erlangen, Germany
|
| |
Abstract: | Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Br and I.
The basis sets for both halogens contain a set of d-orbitals as polarization functions. AM1* performs as well as other MNDO-like methods that use d-orbitals in the basis, and better than those that rely on an sp-basis. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S,
Cl, Ti, Cu, Zn, Br, Zr, Mo and I.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
| |
Keywords: | AM1* Bromine parameters Iodine parameters Semiempirical MO-theory |
本文献已被 SpringerLink 等数据库收录! |
|