A coupled channel study of HN2 unimolecular decay based on a global ab initio potential surface

摘要: In this paper values of the unimolecular decay lifetimes several vibrational states HN2 based on an accurate coupled channel dynamics study using a global analytical potential surface that was derived from previously reported ab initio calculations are reported. The developed by fitting N–N stretch part to Morse function, with parameters represented two‐dimensional spline function in terms H N2 center mass distance and approach angle. This reproduces points root mean square error 0.08 kcal/mol for energies below 20 kcal/mol. Modifications describe effect improving basis set also provided. Converged have been done ground rotational state determine lowest ten states. We find only (000) first excited bend (001) longer than 1 ps. b...