Journal article
A new semiempirical approach to study ground and excited states of metal complexes in biological systems
Journal of Physical Chemistry B, Vol.106(33), pp.8038-8046
2002
DOI: 10.1021/jp020705i
Abstract
In this paper we develop a “diatomic in molecules semiempirical ligand field” (DIMSELF) method to calculate ground and excited many-body potential energy surfaces for an arbitrary transition metal ion in an arbitrary complex system. This method is not restricted to a high-symmetry environment and is meant to be inexpensive and suitable for nonadiabatic excited states dynamics on-the-fly. Within the approximations employed, the method includes full CI (configuration interaction) and SO (spin−orbit) interactions, essential to the description of nonradiative transitions such as those of myoglobin in the presence of carbon monoxide. We test our method against high level ab initio calculations for a simple model system of myoglobin's heme pocket. Finally, we discuss our results and compare with previous calculations in the literature.
Details
- Title: Subtitle
- A new semiempirical approach to study ground and excited states of metal complexes in biological systems
- Creators
- C. J MargulisV GuallarE SimR. A FriesnerB. J Berne
- Resource Type
- Journal article
- Publication Details
- Journal of Physical Chemistry B, Vol.106(33), pp.8038-8046
- DOI
- 10.1021/jp020705i
- ISSN
- 1089-5647
- eISSN
- 1520-5207
- Language
- English
- Date published
- 2002
- Academic Unit
- Chemistry
- Record Identifier
- 9983985960002771
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