Numerical Evaluation of Cuspoid and Bessoid Oscillating Integrals for Applications in Chemi.pdf

ïàåàóÖëäÄü îàáàäÄ, 2004, ÚÓÏ 23, ‹ 2, Ò. 13–19 ùãÖåÖçíÄêçõÖ îàáàäé-ïàåàóÖëäàÖ èêéñÖëëõ ìÑä 539.1 NUMERICAL EVALUATION OF CUSPOID AND BESSOID OSCILLATING INTEGRALS FOR APPLICATIONS IN CHEMICAL PHYSICS © 2004 „. J. N. L. Connor*, C. A. Hobbs** *Department of Chemistry, University of Manchester, Manchester M13 9PL, UK **Department of Mathematical Sciences, School of Technology, Oxford Brookes University, Wheatley Campus, Oxford OX33 1HX, UK Received 16.11.2002 Oscillating integrals often arise in the theoretical description of phenomena in chemical physics, in particular in atomic and molecular collisions, and in spectroscopy. A computer code for the numerical evaluation of the oscillatory cuspoid canonical integrals and their first-order partial derivatives is described. The code uses a nov- el adaptive contour algorithm, which chooses a contour in the complex plane that avoids the violent oscillatory and exponential natures of the integrand and modifies its choice as necessary. Applications are made to the swallowtail canonical integral and to a bessoid integral. 1. INTRODUCTION cillating integrals is often done using uniform asymptot- Oscillating integrals with coalescing saddle points ic techniques [1, 2, 4]. Then an important problem is the often describe the scattering of atoms and molecules numerical computation of certain canonical integrals under short