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Extra info for An Introduction to Computational Biochemistry
18)–(22) must be replaced by exp(–E(1)γAaμBB/kT)/Q or the term 2MμBB/|A|kT from Eqs. (24)–(32) must be replaced by exp (–2MμBB/kT)/Q where Q is the partition function. This replace ment allows the MCD of paramagnetic molecules at low tempera ture to be described and introduces no particular computational difficulties. It does, however, make it impossible to define C term parameters or simple equations like Eqs. (1 and 33). The second approximation that can be relaxed is the assump tion that the energies of the components of the ground state are given by the simple form presented by Eqs.
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Given the close relationship between MCD and MOR impli cit in this derivation we call this formulation “MCD from the imaginary part of the Verdet constant” or Im[V]. In later work, Stephens rederived Eq. (1) starting from the difference of absorption coefficients of left and right circularly polarized light and applying the theory of radiation absorption in the presence of a magnetic field (29). In this approach the leading contribution to MCD is " #ð1Þ ΔA X 2 B ð3Þ ∝ j〈AjMjJ〉j f ð! J Þ ! J where M is the electric dipole moment operator, A is the ground state, J is an excited state, and is thus the transition moment.