Isotope effects in N2O photolysis from first principles
Item
Title (Dublin Core)
Isotope effects in N2O photolysis from first principles
Description (Dublin Core)
For the first time, accurate first principles potential energy surfaces allow N<sub>2</sub>O cross sections and isotopic fractionation spectra to be derived that are in agreement with all available experimental data, extending our knowledge to a much broader range of conditions. Absorption spectra of rare N- and O-isotopologues (<sup>15</sup>N<sup>14</sup>N<sup>16</sup>O, <sup>14</sup>N<sup>15</sup>N<sup>16</sup>O, <sup>15</sup>N<sub>2</sub><sup>16</sup>O, <sup>14</sup>N<sub>2</sub><sup>17</sup>O and <sup>14</sup>N<sub>2</sub><sup>18</sup>O) calculated using wavepacket propagation are compared to the most abundant isotopologue (<sup>14</sup>N<sub>2</sub><sup>16</sup>O). The fractionation constants as a function of wavelength and temperature are in excellent agreement with experimental data. The study shows that excitations from the 3rd excited bending state, (0,3,0), and the first combination state, (1,1,0), are important for explaining the isotope effect at wavelengths longer than 210 nm. Only a small amount of the mass independent oxygen isotope anomaly observed in atmospheric N<sub>2</sub>O samples can be explained as arising from photolysis.
Creator (Dublin Core)
Schmidt, J. A.
Johnson, M. S.
Schinke, R.
Date (Dublin Core)
2018-01-15
Type (Dublin Core)
info:eu-repo/semantics/Text
Format (Dublin Core)
info:eu-repo/semantics/application/pdf
Identifier (Dublin Core)
10.5194/acp-11-8965-2011
https://acp.copernicus.org/articles/11/8965/2011/
Source (Dublin Core)
eISSN: 1680-7324
Language (Dublin Core)
eng
Relation (Dublin Core)
info:eu-repo/grantAgreement/EC/FP7/237890
Rights (Dublin Core)
info:eu-repo/semantics/openAccess
