MCM & GECKO–A photolysis reaction numbers

Photolysis reaction numbers in MCM/GECKO-A and TUV 5.2.2

The tables below list reaction numbers used in MCM/GECKO-A and in TUV 5.2.x for the following compound classes:

Inorganics
n-Aldehydes
Branched aldehydes
Unsaturated aldehydes
Substituted aldehydes
Unbranched ketones
Branched ketones
Unsaturated ketones
Cyclic ketones
Substituted ketones
Ketenes
Dicarbonyls
Terminal n-alkyl nitrates
Internal n-alkyl nitrates
Branched alkyl nitrates
Substituted alkyl nitrates
Further nitrogen compounds
Alkyl dinitrates
Alkyl hydroperoxides
Criegee intermediates
Polyfunctionals
Halogens

Please ensure that vers is set to 2 in the params file in TUV. This should set all cross section and quantum yield options correctly to the preferred values in the MCM/GECKO-A protocol. You can double check that options are check correctly for a given species by checking the 2. parameter in xsvers or qyvers, respectively. The index compared to the log message should yield in the option detailed in the MCM/GECKO-A protocol.

See also schematics of the new protocol or return to start page.

Inorganic species

MCM/GECKO-A	TUV	TUV reaction label
J(1)	2	O3 -> O2 + O(1D)
J(2)	3	O3 -> O2 + O(3P)
J(3)	5	H2O2 -> 2 OH
J(4)	6	NO2 -> NO + O(3P)
J(5)	7	NO3 -> NO + O2
J(6)	8	NO3 -> NO2 + O(3P)
J(7)	12	HNO2 -> OH + NO
J(8)	13	HNO3 -> OH + NO2
J(9)	18	HNO4 -> HO2 + NO2
J(10)	19	HNO4 -> OH + NO3

MCM/GECKO-A	TUV	TUV reaction label
J(11011)	22	CH2O -> H + HCO
J(11012)	23	CH2O -> H2 + CO
J(11021)	24	CH3CHO -> CH3 + HCO
J(11022)	26	CH3CHO -> CH3CO + H
J(11031)	28	C2H5CHO -> C2H5 + HCO
J(11041)	134	n-C3H7CHO -> n-C3H7 + CHO
J(11042)	135	n-C3H7CHO -> C2H4 + CH2CHOH
J(11051)	141	n-C4H9CHO -> C4H9 + CHO
J(11061)	159	n-C5H11CHO -> C5H11 + CHO
J(11071)	167	n-C6H13CHO -> C6H13 + CHO
J(11081)	212	n-C7H15CHO -> C7H15 + CHO

MCM/GECKO-A	TUV	TUV reaction label
J(12011)	140	i-C3H7CHO -> i-C3H7 + CHO
J(12021)	149	i-C4H9CHO -> C4H9 + CHO
J(12022)	150	i-C4H9CHO -> CH3CH=CH2 + CH2=CHOH
J(12031)	152	sec-C4H9CHO -> C4H9 + CHO
J(12032)	153	sec-C4H9CHO -> CH3CH=CHOH + CH2=CH2
J(12041)	154	t-C4H9CHO -> C4H9 + CHO
J(12051)	183	C4H9CH(C2H5)CHO -> C7H15 + CHO
J(12061)	155	tALD -> products
J(12071)	156	neoC5H11CHO -> neoC5H11 + CHO

MCM/GECKO-A	TUV	TUV reaction label
J(13011)	50	CH2=CHCHO -> CH2=CH + CHO
J(13012)	51	CH2=CHCHO -> CH2=CH2 + CO
J(13013)	53	CH2=CHCHO -> CH2=CHCO + H
J(13021)	177	CH3CH=CHCHO -> CH3CH=CH + CHO
J(13022)	178	CH3CH=CHCHO -> CH3CH=CH2 + CO
J(13023)	179	CH3CH=CHCHO -> CH3CH=CHCO + H
J(13031)	180	2-hexenal -> 1-pentenyl radical + CHO
J(13032)	181	2-hexenal -> 1-pentene + CO
J(13033)	182	2-hexenal -> C3H7CH=CHCO + H
J(13041)	203	hexadienal -> 1-pentenyl radical + CHO
J(13042)	204	hexadienal -> 1,3-pentadiene + CO
J(13043)	205	hexadienal -> CH3CH=CHCH=CHCO + H
J(13051)	54	CH2=C(CH3)CHO -> CH2=CCH3 + CHO
J(13052)	55	CH2=C(CH3)CHO -> CH3CH=CH2 + CO
J(13053)	57	CH2=C(CH3)CHO -> CH2=C(CH3)CO + H
J(13061)	195	CH3C(CH3)=CHCHO -> (CH3)2C=CH + CHO
J(13062)	196	CH3C(CH3)=CHCHO -> (CH3)2C=CH2 + CO
J(13063)	197	CH3C(CH3)=CHCHO -> (CH3)2C=CHCO + H
J(13071)	187	CH3CH=C(CH3)CHO -> CH3CH=CCH3 + CHO
J(13072)	188	CH3CH=C(CH3)CHO -> CH3CH=CHCH3 + CO
J(13073)	189	CH3CH=C(CH3)CHO -> CH3CH=C(CH3)CO + H
J(13081)	220	luALD -> NI products
J(13082)	221	luALD -> alkene + CO
J(13083)	222	luALD -> acyl + H

MCM/GECKO-A	TUV	TUV reaction label
J(15011)	62	HOCH2CHO -> CH2OH + HCO
J(15021)	29	ALD3OH -> R(OH) + HCO
J(15031)	136	ALD4OH -> NI products
J(15032)	137	ALD4OH -> NII products
J(15041)	144	C5nALDOH -> NI products
J(15051)	162	C6nALDOH -> NI products
J(15061)	170	C7nALDOH -> NI products
J(15071)	215	C8nALDOH -> NI products
J(15111)	185	intAldOH -> R + CHO
J(16021)	175	Glycidaldehyde -> oxyranyl radical + CHO

MCM/GECKO-A	TUV	TUV reaction label
J(21011)	65	CH3COCH3 -> CH3CO + CH3
J(21012)	66	CH3COCH3 -> CO + 2 CH3
J(21021)	67	CH3COCH2CH3 -> CH3CO + CH2CH3
J(21031)	230	C3H7COCH3 -> CH3CO + C3H7
J(21032)	232	C3H7COCH3 -> C3H7 + CO + CH3
J(21033)	233	C3H7COCH3 -> CH3C(OH)=CH2 + CH2=CH2
J(21041)	229	C2H5COC2H5 -> C2H5CO + C2H5
J(21051)	234	C4H9COCH3 -> CH3CH=CH2 + CH2=C(OH)CH3
J(21061)	235	C3H7COC2H5 -> C2H5CO + C3H7
J(21062)	236	C3H7COC2H5 -> C3H7CO + C2H5
J(21063)	237	C3H7COC2H5 -> C3H7 + CO + C2H5
J(21064)	238	C3H7COC2H5 -> C2H5C(OH)=CH2 + CH2=CH2
J(21071)	364	lKET5 -> products
J(21081)	239	4-heptanone -> NI products
J(21091)	241	4-octanone -> NI products

MCM/GECKO-A	TUV	TUV reaction label
J(22011)	260	MIPK -> CH3CO + i-C3H7
J(22012)	261	MIPK -> i-C3H7CO + CH3
J(22013)	262	MIPK -> i-C3H7 + CO + CH3
J(22014)	263	MIPK -> CH2=CHOH + CH3CH=CH2
J(22021)	264	MIBK -> CH3CO + i-C4H9
J(22031)	270	5-Me-2-hexanone -> CH3CO + CH2CH2CH(CH3)2
J(22041)	268	4-Me-2-hexanone -> CH3C(OH)=CH2 + 2-butene
J(22042)	269	4-Me-2-hexanone -> CH3C(OH)=CH2 + 1-butene
J(22051)	274	CH3CH(CH3)COCH(CH3)2 -> i-C3H7CO + i-C3H7
J(22061)	248	2-Me-4-heptanone -> NI products
J(22071)	251	3-Me-4-heptanone -> NI products
J(22081)	253	2,2-Me-3-hexanone -> NI products
J(22091)	255	DIBK -> NI products
J(22101)	257	di-sec-butyl ketone -> NI products
J(22111)	259	di-t-butyl ketone -> NI products
J(22121)	244	n-C3H7COCH(CH3)2 -> NI products
J(22131)	245	n-C3H7COCH(CH3)2 -> i-C3H7COCH3 + C2H4
J(22141)	246	CH3COCH2C(CH3)3 -> NI products
J(22151)	258	di-sec-butyl ketone -> sec-C4H9COCH2CH3 + C2H4

MCM/GECKO-A	TUV	TUV reaction label
J(23011)	59	CH3COCH=CH2 -> CH3 + C2H3CO
J(23021)	295	CH3CH2COCH=CH2 -> C2H5 + C2H3CO

MCM/GECKO-A	TUV	TUV reaction label
J(24011)	276	c-C3H4O -> C2H4 + CO
J(24012)	277	c-C3H4O -> further products
J(24021)	279	c-C4H6O -> C2H4 + CH2=C=O
J(24022)	281	c-C4H6O -> c-C3H6 + CO
J(24031)	283	c-C5H8O -> 2 C2H4 + CO
J(24032)	284	c-C5H8O -> c-C4H8 + CO
J(24033)	285	c-C5H8O -> CH2=CHCH2CH2CHO
J(24041)	287	c-C6H10O -> 5-hexenal
J(24042)	289	c-C6H10O -> 1-pentene + CO
J(24051)	291	c-C7H12O -> 6-heptenal
J(24052)	293	c-C7H12O -> 1-hexene + CO

MCM/GECKO-A	TUV	TUV reaction label
J(25011)	68	CH2(OH)COCH3 -> CH3CO + CH2(OH)
J(25021)	299	CH3COC2H4OH -> CH3 + COCH2CH2OH
J(25031)	301	CH3COCH(OH)CH3 -> CH3CO + CH3CHOH
J(25041)	303	CH3COC(CH3)2OH -> CH3 + (CH3)2C(OH)CO
J(25071)	79	CH3COCOOH -> CH3CHO + CO2
J(25081)	304	CH3COCH2C(CH3)2OH -> CH3COCH2 + CH3C(OH)CH3

MCM/GECKO-A	TUV	TUV reaction label
J(26011)	310	CH2=C=O -> CO2 + CO + H2
J(26012)	311	CH3CH=C=O -> C2H4 + CO

MCM/GECKO-A	TUV	TUV reaction label
J(31011)	70	CHOCHO -> 2 HO2 + 2 CO
J(31012)	72	CHOCHO -> CH2O + CO
J(31013)	73	Ald (mult)
J(31021)	75	CH3COCHO -> CH3CO + HCO
J(31031)	76	CH3COCOCH3 -> Products
J(33011)	313	CHOCH=CHCHO -> 3H-furan-2-one
J(33021)	315	CH3COCH=CHCHO -> 5Me-3H-2-furanone
J(33022)	316	CH3COCH=CHCHO -> CH3 + CHOCH=CHCO
J(33023)	317	CH3COCH=CHCHO -> CH3COCH=CH2 + CO
J(33031)	321	CH3COCH=CHCOCH3 -> CH3CO + CH=CHCOCH3
J(33041)	320	CHOCH=CHCH=CHCHO -> diformyl cyclobutene
J(34011)	322	pinonaldehyde -> R + CO + HO2
J(34021)	323	caronaldehyde -> R + CO + HO2

MCM/GECKO-A	TUV	TUV reaction label
J(41011)	34	CH3ONO2 -> CH3O + NO2
J(41021)	37	C2H5ONO2 -> C2H5O + NO2
J(41031)	38	n-C3H7ONO2 -> C3H7O + NO2
J(41041)	39	1-C4H9ONO2 -> 1-C4H9O + NO2
J(41051)	324	n-C5H11ONO2 -> n-C5H11O + NO2

MCM/GECKO-A	TUV	TUV reaction label
J(41111)	41	CH3CHONO2CH3 -> CH3CHOCH3 + NO2
J(41121)	40	2-C4H9ONO2 -> 2-C4H9O + NO2
J(41131)	325	2-C5H11ONO2 -> 2-C5H11O + NO2
J(41141)	326	3-C5H11ONO2 -> 3-C5H11O + NO2
J(41151)	327	C5H11ONO2 -> C5H11O + NO2

MCM/GECKO-A	TUV	TUV reaction label
J(42011)	329	i-C4H9ONO2 -> i-C4H9O + NO2
J(42021)	44	C(CH3)3(ONO2) -> C(CH3)3(O.) + NO2
J(42031)	330	i-C5H11ONO2 -> i-C5H11O + NO2
J(44011)	328	c-C5H11ONO2 -> c-C5H11O + NO2

MCM/GECKO-A	TUV	TUV reaction label
J(45011)	42	CH2(OH)CH2(ONO2) -> CH2(OH)CH2(O.) + NO2
J(45021)	331	C1(OH)NO3 -> C1(OH)O + NO2
J(45031)	332	R(OH)NO3 -> R(OH)O + NO2
J(45041)	333	iR(OH)NO3 -> iR(OH)O + NO2
J(45051)	334	tR(OH)NO3 -> tR(OH)O + NO2

MCM/GECKO-A	TUV	TUV reaction label
J(46011)	360	CH3NO2 -> CH3 + NO2
J(46012)	361	RNO2 -> alkene + HONO
J(46021)	362	C2H5NO2 -> C2H5 + NO2
J(46022)	363	C2H5NO2 -> C2H4 + HONO
J(47011)	35	CH3(OONO2) -> CH3(OO) + NO2
J(48011)	46	CH3CO(OONO2) -> CH3CO(OO) + NO2
J(48012)	47	CH3CO(OONO2) -> CH3CO(O) + NO3
J(48021)	48	CH3CH2CO(OONO2) -> CH3CH2CO(OO) + NO2
J(48022)	49	CH3CH2CO(OONO2) -> CH3CH2CO(O) + NO3
J(48031)	335	PAN -> RCO(OO) + NO2
J(48032)	336	PAN -> RCO(O) + NO3

MCM/GECKO-A	TUV	TUV reaction label
J(51011)	337	CH3CH(NO3)CH2NO3 -> CH3CH(NO3)CH2O + NO2
J(51021)	339	C2H5CH(NO3)CH2NO3 -> C2H5CH(NO3)CH2O + NO2
J(51031)	341	CH3CH(NO3)CH(NO3)CH3 -> RO. + NO2
J(53011)	342	CH2(NO3)CH=CHCH2NO3 -> RO. + NO2
J(53021)	343	CH2=CHCH(NO3)CH2NO3 -> CH2=CHCH(NO3)CH2O + NO2

MCM/GECKO-A	TUV	TUV reaction label
J(61011)	32	CH3OOH -> CH3O + OH
J(62011)	348	(CH3)3COOH -> (CH3)3CO + OH
J(65011)	33	HOCH2OOH -> HOCH2O. + OH
J(66011)	78	CH3CO(OOH) -> Products

MCM/GECKO-A	TUV	TUV reaction label
J(71011)	354	CH2OO -> HCHO + O(3P)
J(71021)	355	CH3CHOO -> CH3CHO + O(3P)
J(71022)	356	synCH3CHOO -> CH3CHO + O(3P)
J(71023)	357	antiCH3CHOO -> CH3CHO + O(3P)
J(71031)	358	C2H5CHOO -> C2H5CHO + O(3P)
J(72011)	359	(CH3)2COO -> CH3COCH3 + O(3P)

MCM/GECKO-A	TUV	TUV reaction label
J(81011)	43	CH3COCH2(ONO2) -> CH3COCH2(O.) + NO2
J(81021)	349	C2H5COCH2NO3 -> C2H5COCH2O + NO2
J(81031)	350	CH3COCH(NO3)CH3 -> CH3COCH(O.)CH3 + NO2
J(81111)	352	CH3COCH2CH2CH(OOH)CH3 -> RO. + OH
J(81121)	353	oxohexyl-hydroperoxide -> RO. + OH
J(82011)	27	genCH3CHO(poly)
J(82021)	30	genC2H5CHO(poly)
J(82031)	138	C4nALDpoly
J(82041)	147	C5nALDpoly
J(82051)	165	C6nALDpoly
J(82061)	173	C7nALDpoly
J(82071)	218	nALDpoly(C>7)
J(82181)	226	genluALD(poly)
J(82121)	201	genbMeuAld(poly)
J(82131)	193	genaMeuAld(poly)
J(82211)	209	genluuALD(poly)
J(83011)	31	genC2H5CHO(OHpoly)
J(83021)	139	C4nALDOHpoly
J(83031)	148	C5nALDOHpoly
J(83041)	166	C6nALDOHpoly
J(83051)	174	C7nALDOHpoly
J(83061)	219	nALDOHpoly(C>7)
J(83111)	227	genluALD(OHpoly)
J(83121)	202	genbMeuAldOH(poly)
J(83131)	194	genaMeuAldOH(poly)
J(83211)	210	genluuALD(OHpoly)
J(84011)	278	genC3cKet
J(84021)	282	genC4cKet
J(84031)	286	genC5cKet
J(84041)	290	genC6cKet
J(84051)	294	genC7cKet
J(85011)	298	genuKet(poly)
J(86011)	312	genKete(poly)
J(88011)	74	Ald (poly)
J(88111)	314	uDICARaa(poly)
J(88121)	319	uDICARak(poly)

MCM/GECKO-A	TUV	TUV reaction label
J(1001)	119	HOBr -> OH + Br
J(1002)	118	BrO -> Br + O
J(1003)	117	Br2 -> Br + Br
J(1004)	125	BrONO2 -> Br + NO3
J(1005)	124	BrONO2 -> BrO + NO2
J(1006)	96	ClONO2 -> Cl + NO3
J(1007)	97	ClONO2 -> ClO + NO2
J(1008)	85	Cl2 -> Cl + Cl
J(1009)	94	ClNO2 -> Cl + NO2
J(1010)	86	ClO -> Cl + O(1D)
J(1011)	87	ClO -> Cl + O(3P)
J(1012)	91	HCl -> H + Cl
J(1013)	123	BrNO2 -> Br + NO2
J(1100)	365	IO -> I + O(3P)
J(1101)	366	HOI -> I + OH
J(1102)	367	OIO -> I + O2

MCM & GECKO–A photolysis reaction numbers

Photolysis reaction numbers in MCM/GECKO-A and TUV 5.2.2

Inorganic species

Linear aldehydes

Branched aldehydes

Unsaturated aldehydes

Substituted aldehydes

Unbranched ketones

Branched ketones

Unsaturated ketones

Cyclic ketones

Substituted ketones

Ketenes

Dicarbonyls

Terminal linear alkyl nitrates

Internal linear alkyl nitrates

Branched alkyl nitrates

Substituted alkyl nitrates

Further nitrogen compounds

Alkyl dinitrates

Alkyl hydroperoxides

Criegee intermediates

Polyfunctional chromophores

Halogen extensions

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