Quantum Chemical Approaches to Spin-Hamiltonian Parameters

Frank Neese

doi:10.1039/9781847557568-00073

Quantum Chemical Approaches to Spin-Hamiltonian Parameters

In: Quantum Chemical Approaches to Spin-Hamiltonian Parameters (The Royal Society of Chemistry eBooks)

Chapter In A Book 2006 English

Abstract

1 min read

EPR spectroscopists have refined the art of interpreting experimental results by means of an effective spin-Hamiltonian (SH) to a high degree of sophistication.1 The SH parameters are the principal outcome of an EPR experiment and represent a concise summary of the information content of the experim...

Related publications

Article2019

Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method

Lucas Lang, Frank Neese

The Journal of Chemical Physics

Article2011

Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4 Complexes, Using Density Functional Theory and Correlated ab initio Methods

Dimitrios Maganas, Silvia Sottini, Panayotis Kyritsis, E. J. J. Groenen, Frank Neese

Inorganic Chemistry

Article2015

Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters

Mahesh Sundararajan, Frank Neese

Inorganic Chemistry

Article2009

EPR Spectroscopy of a Family of CrIII7MII (M = Cd, Zn, Mn, Ni) “Wheels”: Studies of Isostructural Compounds with Different Spin Ground States

Stergios Piligkos, Høgni Weihe, Eckhard Bill, Frank Neese, Hassane El Mkami, Graham Smith, David Collison, Gopalan Rajaraman, Grigore A. Timco, Richard E. P. Winpenny, Eric J. L. McInnes

Chemistry - A European Journal

Chapter in a book2003

The Spin Hamiltonian Effective Approach to the Vibronic Effects–Selected Cases

Fanica Cimpoesu, Kimihiko Hirao, Nicolae Stanică, Viorel Chihaia

Quantum Chemical Approaches to Spin-Hamiltonian Parameters

Abstract

Discussion(0)

Related publications

Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method

Theoretical Analysis of the Spin Hamiltonian Parameters in Co<sup>(II)</sup>S<sub>4</sub> Complexes, Using Density Functional Theory and Correlated ab initio Methods

Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters

EPR Spectroscopy of a Family of Cr<sup>III</sup><sub>7</sub>M<sup>II</sup> (M = Cd, Zn, Mn, Ni) “Wheels”: Studies of Isostructural Compounds with Different Spin Ground States

The Spin Hamiltonian Effective Approach to the Vibronic Effects–Selected Cases