A new semiempirical approach to study ground and excited states of metal complexes in biological systems

C. J. Margulis, V. Guallar, E. Sim, R. A. Friesner, B. J. Berne

Research output: Contribution to journalArticle

11 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)8038-8046
Number of pages9
JournalJournal of Physical Chemistry B
Volume106
Issue number33
DOIs
Publication statusPublished - 2002 Aug 22

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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