A new, globally smooth potential energy surface for the 1 A′ state of the reaction S(1D)+H2 was constructed from high quality ab initio data calculated at the MRCI level. It was demonstrated that with proper implementations of the RKHS interpolation method, the entrance channel Jacobi coordinates can still be a good candidate in representing triatomic reactive potential energy surfaces within the RKHS framework.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry