Practical and reliable approximation of nonadiabatic coupling terms between triplet electronic states using only adiabatic potential energies
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.036
Abstract: Abstract The nonadiabatic coupling terms (NACTs, Fij’s) between triplet electronic states can be well approximated with a very simple equation suggested recently [J. Chem. Phys. 146, 064107 (2017)], using only adiabatic potential energies ( V… read more here.
Keywords: coupling terms; triplet electronic; adiabatic potential; using adiabatic ... See more keywords
Accurate Potential Energy Surfaces for the Three Lowest Electronic States of N(2D) + H2(X1∑g+) Scattering Reaction
Sign Up to like & getrecommendations! Published in 2019 at "ACS Omega"
DOI: 10.1021/acsomega.9b01395
Abstract: The three lowest full three-dimensional adiabatic and three diabatic global potential energy surfaces are reported for the title system. The accurate ab initio method (MCSCF/MRCI) with larger basis sets (aug-cc-pVQZ) is used to reduce the… read more here.
Keywords: potential energy; energy surfaces; three lowest; reaction ... See more keywords