Direct mixed-quantum/classical computations of k(T ). An analysis of the use of different coordinate systems

ESTEBAN CLAVERO; JULIANA PALMA

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JOHN WILEY & SONS INC

Lugar: New York; Año: 2011 vol. 111 p. 1773 - 1783

0020-7608

We have obtained three mixed quantum/classical schemes to directly calculate thermal rate constants through the evaluation of the reactive flux. They are appropriate to treat three atomic reactions, but could be easily extended to larger systems. One of the schemes uses normal mode coordinates, defined at the transition state. The others employ hyperspherical coordinates. The proposed algorithms were applied to the H+H2 =>H2 +H reaction and their accuracy was tested by comparison with full quantum results. In the article we present the derivation of the three mixed-quantum/classical schemes, describe the details of their implementation and discuss the quality of their results.