ab initio calculations at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g* for a single point total energy calculation are reported for the importantenergy-minimum conformations and transition-state geometries of 1, 3-diazacyclohepta-1, 2-diene (2) and 1, 3-diazacycloocta-1, 2-diene (3). the c2 symmetric twist-chair (2-tc)conformation of 2 is calculated to be 7.4 kj...

by using a model of development, called developmental state, which appeared during the history of development in east asia region, the current essay tries to present a review on possibility of iran’s transition to economic development. it is supposed that the ground is prepared for iran’s transition to development through effective state intervention in economy. unlimited access of iran to a ve...

Recent developments in transition state theory brought about by dynamical systems theory are extended to time-dependent systems such as laser-driven reactions. Using time-dependent normal form theory, the authors construct a reaction coordinate with regular dynamics inside the transition region. The conservation of the associated action enables one to extract time-dependent invariant manifolds ...

We discuss the rate of an elementary chemical reaction. We use the reaction path and especially its saddle point on the potential energy surface. The reaction path connects reactant and product of a reaction over the transition state (TS). Usually, the TS is assumed near or at the single saddle point of the reaction path. By means of comparison of the statistics of states at the reactant and at...

The semiclassical transition state theory (SCTST) introduced by Miller, Hemandez, Handy, Jayatilaka and Willetts requires the inversion of an (effectively integrable) Hamiltonian with respect to the action of the reactive coordinate. It is shown that the inversion may be avoided in computing the thermal rate constant; the resulting expression also provides an appealing link to conventional tran...