1.087 1.

076

2.391 1.989 Φ[BrHgOH] = 180.0 176.8

2.392 1.983 0.960
180.0
reactants 110.9
products
1.085
′
Φ[BrHgOC] = 180.0
Φ[HgOCH′] = 180.0 1.223
172.4
178.6
2.399 1.289
1.987

104.9
saddle point
 1.089
1.523 1.078 1.090
1.484

reactant and product

2.399
Φ[BrHgOC] = 180.0 Φ[BrHgOC] = 180.0
2.400 Φ[HgOCC] = 0.0 Φ[HgOCC] = 180.0
178.9
1.091
179.1
1.986 1.088
1.987 177.6
110.8 1.512
172.2
103.3
1.367 1.185
103.5 1.511
1.352 1.193 106.5
1.087
folded extended 1.092
saddle point saddle point
 Φ[BrHgON] = 180.0
134.9 Φ[HgONO] = 0.0
1.180 1.191 1.229
174.2
2.378
106.8
1.329
reactant 2.079
BrHgONO2

1.179 Φ[BrHgOO] = 162.5 1.166 Φ[BrHgOO] = 180.0

Φ[HgOON] = 53.1 Φ[HgOON] = 0.0
Φ[OONO] = 173.7 112.4 Φ[OONO] = 180.0
1.351 115.7
174.0 1.363
116.4 2.388 172.9
110.3 2.390
114.2
113.2
1.395
2.048 1.401
syn-BrHgOONO 2.053 anti-BrHgOONO