Dimerization of methanimine and its charged species in the atmosphere of Titan and interstellar/cometary ice analogs

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Volume 584 (December 2015)

A&A, 584 (2015) A76

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Table 1

Enthalpy changes and barrier heights (kJ/mol, 0 K) computed at the B3LYP/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory for selected dissociation and isomerization processes for the systems (CH₂NH)₂, (CH₂NH) and (CH₂NH)₂H⁺.

			Barrier height

	B3LYP	CCSD(T)	B3LYP	CCSD(T)

2 CH₂NH → 1	−9	−15
1 → 2	8	13	344	363
2 → 3	72	72	258	263
3 → 4	−80	−89	181	184
1 → 5	−51	−57	185	204
5 → 6	116	135	280	295
CH₂NH + CH₂NH→ 1H⁺	−111	−120
1H⁺→ CH₂NCH₂NH+ H	417	448
1H⁺→ CHNHCH₂NH + H	438	466
1H⁺→ CH₂NHCH₂NH⁺ (1b⁺) + H	427	433
1H⁺→ CH₂NHCH₂NH⁺ (1⁺) + H	449	456
1H⁺→ CH₂NHCH + NH₂	319	348
1H⁺→ CH₂NHCH₂ + NH ()	737	745
1H⁺→ CH₂(NH)NH + CH₂ ()	579	574
1H⁺→ CH₂NHCHNH(2⁺) + H	287	305
CH₂NH + CH₂NH⁺→1⁺	−155	−167
1⁺→ 2⁺	−172	−151	119	137
1⁺→ CH₂NHCHNH⁺ (trans) + H	132	125	150	151
1⁺→ CH₂NHCHNH + H⁺	785	796
1⁺→ CH₂NHCH + NH	257	268
1⁺→ CH₂NHCH₂ + NH⁺	902	891
1⁺→ CH₂NCH₂NH + H⁺	868	865
2⁺→ CH₂NHCH + NH	867	844
2⁺→ CH₂NCHNH + H	217	209	234	231
2⁺→ CH₂NHCH⁺ + NH₂	580	562
2⁺→ CH₂NHCNH + H	380	353
2⁺→ CHNHCHNH + H	447	424
2⁺→ NHCHNH + CH₂	504	500
2⁺→ CH₂NHCHNH⁺ (trans) + H	304	276	307	285
2⁺→ CH₂NHCHNH⁺ (cis) + H	277	249	282	262
2 CH₂NH + CH₂NH⁺→ (CH₂NH)	−273	−305

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