Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction

Abstract

Coupled potential energy surface for the F( 2 P) + CH 4 → HF + CH 3 entrance channel and quantum dynamics of the CH 4 · F

Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions

“…Reactions of atoms (X) with methane [1][2][3][4][5][6] and ions (X À ) with methyl-halides (CH 3 Y) [7][8][9][10] have become benchmark systems to study the dynamics and mechanisms of polyatomic chemical reactions. The main reaction channel of the former systems is hydrogen-abstraction leading to HX + CH 3 , and for the latter bimolecular nucleophilic substitution (S N 2) resulting in Y À + CH 3 X.…”

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

“…Recently, the mode specific reactivity of the F+CHD3 → HF+CD3 reaction was investigated using an 8D quantum dynamical approach 242…”

Full-dimensional quantum dynamics study of isotope effects for the H2 + NH2/ND2/NHD and H2/D2/HD + NH2 reactions

“…H+NH 3 ↔ H 2 +NH 2 is the simplest five atomic reaction and plays a significant role in the combustion of ammonia. During the last two decades, after a long focus on molecular systems with three or four atoms [1][2][3][4][5][6][7][8][9][10][11][12][13] , scientists began to extend the full quantum-mechanical studies to molecular systems with more than four atoms in reduced dimensionality [14][15][16][17][18][19][20][21][22][23][24][25][26][27] or full dimensionality [28][29][30][31][32][33][34][35][36][37][38][39] .…”