By Niels E. Henriksen, Flemming Y. Hansen
This e-book bargains with a valuable subject on the interface of chemistry and physics- the certainty of ways the transformation of subject happens on the atomic point. construction at the legislation of physics, the publication specializes in the theoretical framework for predicting the result of chemical reactions. the fashion is very systematic with realization to simple recommendations and readability of presentation. Molecular response dynamics is ready the specified atomic-level description of chemical reactions. in accordance with quantum mechanics and statistical mechanics, or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular ordinary reactions are defined. The booklet incorporates a precise presentation of transition-state conception which performs a major position in perform, and a accomplished dialogue of easy theories of response dynamics in condensed levels. Examples and finish of bankruptcy difficulties are incorporated so that it will illustrate the speculation and its connection to chemical difficulties.
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Extra resources for Theories of Molecular Reaction Dynamics
Example text
2 The energies of the bonding (E+ ) and antibonding (E− ) states in a simple molecular orbital description of H+ 2 . The Coulomb (J ) and exchange (K ) integrals are also shown. All quantities are shown as a function of the internuclear separation in units of the Bohr radius. 25) This way of constructing a molecular orbital (MO) is called linear combination of atomic orbitals–molecular orbital (LCAO–MO). Next we consider the hydrogen molecule. 26) where r1A is the distance from electron ‘1’ to nucleus A, r12 is the distance between electron ‘1’ and ‘2’, etc.
Barrier energies are much less than the bond energy of H2 . However, the entrance and exit valleys do not meet at a single saddle point as in Fig. 1. There is a potential energy well (basin) corresponding to the symmetrical H–H–H configuration. 1, it is known (from highly accurate CI calculations) that such an energy well does not exist and that the classical barrier height associated with the saddle point 7 The associated wave function, including spin functions, is a doublet state corresponding to two paired electrons and one unpaired electron.
Examples of complex mode reactions are H + O2 → OH + O (with the intermediate HO2 ), H+ + D2 and KCl + NaBr. In unimolecular reactions, initially, there is only a single stable molecule. 6. One can again consider two general categories: direct reactions and complex mode reactions. Saddle points are found for some, but not all unimolecular reactions. 6). For an isomerization like HCN → HNC, a saddle point does exist. Above, we have focused on surfaces associated with the electronic ground state.