Non-Adiabatic Energy Surfaces of the B+H2 System

<p>In order to solve the dynamics of a system the kinetic energy operator of the Hamiltonian must be disagonalized. Diagonalization requires rotation of the system into a non-adiabatic representation. This rotation is a coupling angle determined by the derivative coupling terms. Derivative coupling terms are calculated using Columbus and Brooklyn software packages. Seperation of internal dynamics characterized by Jacobi coordinates and external dyanamics characterized by a set of Euler angles and the center of mass position requires a transformation from Cartesian coordinates to Jacobi coordinates required for subsequent dynamical calculations. Previous attempts to solve for non-adiabatic energy surfaces in this manner have failed because of an ambiguity in selecting the correct variable for describing the overall rotation of the B+H2 system giving answers that do not agree with theory. This error which lies within the method of converting from one coordinate system to another is discovered and corrected. By way of this correction correct coupling angles are calculated and non-adiabatic energy surfaces are calculated.</p><p>This work has been selected by scholars as being culturally important and is part of the knowledge base of civilization as we know it. This work was reproduced from the original artifact and remains as true to the original work as possible. Therefore you will see the original copyright references library stamps (as most of these works have been housed in our most important libraries around the world) and other notations in the work.</p><p>This work is in the public domain in the United States of America and possibly other nations. Within the United States you may freely copy and distribute this work as no entity (individual or corporate) has a copyright on the body of the work.</p><p>As a reproduction of a historical artifact this work may contain missing or blurred pages poor pictures errant marks etc. Scholars believe and we concur that this work is important enough to be preserved reproduced and made generally available to the public. We appreciate your support of the preservation process and thank you for being an important part of keeping this knowledge alive and relevant.</p>