The Theory of Selfconsistent Reactive Field

The schemes of solvatons and of virtual charges represent particular cases of the general theory of selfconsistent reactive field (SCRF) [21, 22, 32-35]. The model Hamiltonian has in the general theory of SCRF the form  

The second term in Eq. (3.20) is a quantum mechanical analog of the classic electrostatic energy of interaction  

In the general case, the tensor g depends on the macroscopic parameters of the medium and on the structure of the first solvation shells. Commonly, information on the structure of the surrounding of the solute molecule is ignored in view of its scarcity and the tensor g is taken to be (on analogy of the Onsager theory)  

the problem of finding the electronic and geometrical structure of a solute molecule comes down to solving the nonlinear Schrodinger equation  

The SCRF model has been included in the semiempirical (CNDO/2, MINDO/3) [32,35] and ab initio [36] calculational methods. Its simplicity allows a good deal of static and dynamic problems to be solved. 

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