89.7 Transition state theory (TST) (1) Potential energy of diatomic systems aug-cc-p/DZ -pvz aug-cc-pvQz 8 10 12 14 16 18 R(a.0) J.Comp.Chem.,201l,32,5:797-809
J. Comp. Chem., 2011, 32, 5: 797-809 (1) Potential energy of diatomic systems §9.7 Transition state theory (TST)
89.7 Transition state theory(TST) (2)Discussion on Triatomic systems A+B-C->A-B+C C BC BC A AC AB B V-V(ABIBCAC)=V(ABBC,o For triatomic system, the potential is a four-dimension function
A + B−C ⎯→ A−B + C V = V(rAB, rBC, rAC ) = V(rAB, rBC , ) A B C rA B rBC rAC For triatomic system, the potential is a four-dimension function. A B C rBC rAB (2) Discussion on Triatomic systems §9.7 Transition state theory (TST)