What can the activation process model give the adiabatic and non-adiabatic approximation?

Abstract

In the framework of the adiabatic approach: the notion of a quantum subsystem for a separate molecule has been determined; the mechanism of transition from the previous quantum subsystem to the subsequent one has been offered; the calculation of average energy of high-energy rotational spectral components has been carried out from first principles for the diatomic molecule; the average energy of the translation of Hg and H atoms, participating in the HgH molecule elementary dissociation process, has been estimated; the overall system of equations for the elementary dissociation process of the molecule has been received; the notion of a quantum subsystem for a protein molecule has been defined; on the basis of this definition the kinetics of folding and insertion for the β-barrel outer membrane protein A (OmpA) of Escherichia coli into dioleoylphosphatidylcholine (DOPC) bilayers has been simulated numerically; the possible adequacy of the model to dynamic properties of the protein mobility has been shown. For the non-adiabatic approach: the quantum subsystem notion has been given; the phenomena of IR multi-photon absorption and photodissociation for molecules in the intensive field of laser radiation have been explained; the transcendental equation for calculation of a number of identical IR quanta absorbed by the molecule under its dissociation has been derived from first principles; the estimation of this parameter for the SF 6 molecule has been carried out, and good coincidence with experimental results has been shown. In accordance with the model proposed, the concept of molecular structure has been outlined.