Journal of Physical Chemistry A, Vol.102, No.1, 242-247, 1998
Reaction-path dynamics in redundant internal coordinates
This paper presents a general method for reaction-path calculations with redundant curvilinear internal coordinates. Following Pulay and Fogarasi, the generalized inverse of the Wilson G matrix is used to remove the redundancy of the curvilinear internal coordinates. An illustrative application to HBr + HCCH --> H2CCHBr is presented, and the results with the new algorithm are compared to calculations with rectilinear coordinates.