MCMv3.x photolysis reaction numbers

Photolysis reaction numbers in MCMv3.x 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
• Carbonyl compounds
• Organic hydroperoxides
• Organic nitrates
• Halogen extension

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 correct 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.

Inorganic species

MCM	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

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Carbonyl compounds

MCM	TUV	TUV reaction label
J(11)	22	CH2O -> H + HCO
J(12)	23	CH2O -> H2 + CO
J(13)	24	CH3CHO -> CH3 + HCO
J(14)	28	C2H5CHO -> C2H5 + HCO
J(15)	134	n-C3H7CHO -> n-C3H7 + CHO
J(16)	135	n-C3H7CHO -> C2H4 + CH2CHOH
J(17)	140	i-C3H7CHO -> i-C3H7 + CHO
J(18)	54	CH2=C(CH3)CHO -> CH2=CCH3 + CHO
J(19)	57	CH2=C(CH3)CHO -> CH2=C(CH3)CO + H
J(20)	58	HPALD -> Products
J(21)	65	CH3COCH3 -> CH3CO + CH3
J(22)	67	CH3COCH2CH3 -> CH3CO + CH2CH3
J(23)	61	CH3COCH=CH2 -> C3H6 + CO
J(24)	60	CH3COCH=CH2 -> C2H3 + CH3CO
J(31)	71	CHOCHO -> H2 + 2 CO
J(32)	72	CHOCHO -> CH2O + CO
J(33)	70	CHOCHO -> 2 HO2 + 2 CO
J(34)	75	CH3COCHO -> CH3CO + HCO
J(35)	76	CH3COCOCH3 -> Products

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Organic hydroperoxides

MCM	TUV	TUV reaction label
J(41)	32	CH3OOH -> CH3O + OH

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Organic nitrates

MCM	TUV	TUV reaction label
J(51)	34	CH3ONO2 -> CH3O + NO2
J(52)	37	C2H5ONO2 -> C2H5O + NO2
J(53)	38	n-C3H7ONO2 -> C3H7O + NO2
J(54)	41	CH3CHONO2CH3 -> CH3CHOCH3 + NO2
J(55)	44	C(CH3)3(ONO2) -> C(CH3)3(O.) + NO2
J(56)	43	CH3COCH2(ONO2) -> CH3COCH2(O.) + NO2(1)

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Edwards et al. MCM extensions

MCM	TUV	TUV reaction label
J(1300)	18	HNO4 -> HO2 + NO2
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

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Additional explanations

⁽¹⁾ J(56): NOA photolyses to CH₃COCH₂O^• and NO₂ as only products in the MCMv3.3.1 with a quantum yield of 0.9. In the MCMv3.2 an additional channel J(57) is assumed leading to CH₃CO^•, HCHO, and NO₂ with a branching of 0.75:0.25 between J(56) and J(57), respectively.