Energy-conserving trajectories in bond-angle-bond-distance coordinate systems

✍ Scribed by James S. Wright; Joel Polowin

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 335 KB
• Volume: 131
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)80556-5

✦ Synopsis

Trajectory calculations for atom-molecule reactions which define the potential energy in terms of a bond angle and (adjacent) bond distance coordinate system will show discontinuities due to the necessity of switching surfaces during a trajectory. We show how to remove these discontinuities for the F + H* -+ HF + H surface, where a rotated Morse curvecubic spline potential function is used. '