Photoionization of CH3N3 Produces 3B2 N3–: A Theoretical and Experimental Study of the Ion-Pair Channel
Source abstract
Abstract
We observe two ion formation thresholds when monochromatized synchrotron radiation is tuned through the onset of the methyl azide ion-pair channel (CH 3 N 3 + hν → CH 3 + + N 3 – ). We assign these to production of the two lowest electronic states of the azide anion: the singlet linear ( 1 Σ g + ) and the triplet bent ( 3 B 2 ) forms of N 3 – . This finding is supported by extensive quantum chemical calculations on the N 3 – singlet and triplet potential energy surfaces. Quantum chemical calculations are also used to rule out alternative ionization channels that exhibit the same m / z ratios: NH + + isomers of CH 2 N 2 – . A value of 292.9 kJ/mol for the D 0 (CH 3 –N 3 ) is suggested.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Mass Spectrometry Techniques and Applications · Advanced Chemical Physics Studies · Atomic and Molecular Physics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemistry and Biochemistry, University of California, Santa Barbara, California, 93106-9510, United States
National Synchrotron Radiation Research Center, 101-Hsin Ann Road, 30077, Hsinchu, Taiwan, Republic of China
Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, D-37077, Göttingen, Germany
Max-Planck-Institut für Biophysikalische Chemie, Karl Friedrich-Bonhoeffer-Institut, Am Fassberg 11, 37077, Göttingen, Germany
References (34)
Show source-provided references
1. Samartzis P. C. · Int. Rev. Phys. Chem. · 2006 · 25 · 52710.1080/01442350600879319 ↗
2. Hansen N. · J. Phys. Chem. A · 2003 · 107 · 1060810.1021/jp0303319 ↗
3. Larson C. · J. Phys. Chem. A · 2008 · 112 · 110510.1021/jp076779h ↗
4. Samartzis P. C. · J. Chem. Phys. · 2007 · 126 · 04110110.1063/1.2433723 ↗
5. Samartzis P. C. · J. Chem. Phys. · 2005 · 123 · 05110110.1063/1.1993590 ↗
6. Zhang P. · J. Chem. Phys. · 2005 · 122 · 01410610.1063/1.1804497 ↗
7. Babikov D. · J. Chem. Phys. · 2004 · 121 · 674310.1063/1.1780158 ↗
8. Babikov D. · J. Chem. Phys. · 2005 · 122 · 04431510.1063/1.1824905 ↗
9. Babikov D. · J. Chem. Phys. · 2011 · 134 · 11430510.1063/1.3563634 ↗
10. Babikov D. · J. Chem. Phys. · 2010 · 133 · 17431010.1063/1.3495952 ↗
11. Yang X. · J. Phys. Chem. A · 2004 · 108 · 782010.1021/jp0496396 ↗
12. Jackson R. L. · J. Am. Chem. Soc. · 1981 · 103 · 180210.1021/ja00397a037 ↗
13. Tian R. J. · J. Am. Chem. Soc. · 1988 · 110 · 722510.1021/ja00229a053 ↗
14. Berkowitz J. · J. Phys. Chem. · 1994 · 98 · 274410.1021/j100062a009 ↗
15. Dixon D. A. · J. Phys. Chem. A · 2005 · 109 · 407310.1021/jp044561e ↗
16. Kawauchi S. · J. Mol. Struct. (THEOCHEM) · 1994 · 310 · 25510.1016/S0166-1280(09)80104-8 ↗
17. Zivanov S. · J. Phys. B: At. Mol. Opt. Phys. · 2007 · 40 · 10110.1088/0953-4075/40/1/009 ↗
18. Mitsuke K. · J. Chem. Phys. · 1990 · 93 · 871710.1063/1.459259 ↗
19. Khlifi M. · Icarus · 1996 · 124 · 31810.1006/icar.1996.0207 ↗
20. Roos A. T. · 1932 · 1
21. Quinto-Hernandez A. · J. Phys. Chem. A · 2011 · 115 · 25010.1021/jp103028v ↗
22. Hassner A. · J. Org. Chem. · 1990 · 55 · 230410.1021/jo00295a014 ↗
23. Lee Y. Y. · J. Electron Spectrosc. Relat. Phenom. · 2005 · 144 · 2910.1016/j.elspec.2005.01.278 ↗
24. Song Y. F. · Rev. Sci. Instrum. · 2006 · 77 · 08510210.1063/1.2237686 ↗
25. Suits A. G. · Rev. Sci. Instrum. · 1995 · 66 · 484110.1063/1.1146161 ↗
26. Mitsuke K. · J. Chem. Phys. · 1990 · 92 · 655610.1063/1.458291 ↗
27. Tajti A. · J. Chem. Phys. · 2004 · 121 · 1159910.1063/1.1811608 ↗
28. Boese A. D. · J. Chem. Phys. · 2004 · 120 · 412910.1063/1.1638736 ↗
29. Woon D. E. · J. Chem. Phys. · 1995 · 103 · 457210.1063/1.470645 ↗
30. Feller D. · J. Chem. Phys. · 1992 · 96 · 610410.1063/1.462652 ↗
31. Kendall R. A. · J. Chem. Phys. · 1992 · 96 · 679610.1063/1.462569 ↗
32. Rauhut G. · J. Chem. Phys. · 2004 · 121 · 931310.1063/1.1804174 ↗
33. Werner, H.J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.MOLPRO, version 2010.1, a package of ab initio programs, 2010.
34. Li X. Z. · Int. J. Quantum Chem. · 2008 · 108 · 211710.1002/qua.21746 ↗