Háorkujóssundrun sameinda, rannsóknir og þróun - verkefni lokið

Fréttatilkynning verkefnisstjórans.


The project dealt with explorations as well as developments of methods to study properties of highly energized molecules with respect to splitting into molecular fragments and ions. 

Whereas large emphasis has been laid on studies of fragmentation properties of low energy excited molecules, corresponding to so-called valence states energy region, high energy region of so-called Rydberg states is largely unexplored. Whereas, the outcome of the research primarily involves an extension of knowledge concerning the physics and chemistry of molecules on an academic basis, it has a close connection with problems tackled in the fields of atmospheric chemistry, astrochemistry and photochemistry. Thus, for example, selective molecular fragmentations are of great interest in the field of formation of compounds / molecules by photosynthetic methods.

Heiti verkefnis: Háorkujóssundrun sameinda, rannsóknir og þróun / High Energy Molecular Photofragmentation, Explorations and Developments
Verkefnisstjóri: Ágúst Kvaran, Háskóla Íslands
Tegund styrks: Verkefnisstyrkur
Styrkár: 2013-2015
Fjárhæð styrks: 19,845 millj. kr. alls
Tilvísunarnúmer Rannís: 130259-05

The project was performed under the coordination of the principal investigator (Á.K.) in collaboration with number of academic research groups abroad. It involved to energy excite molecules of chosen compounds by (laser) light from a single light source (one-color) and to detect ions formed. Modeling of the measured data was used to seek information concerning detailed mechanism of the fragmentation processes on a quantum chemical basis.  Number of volatile halogen-containing compounds were studied to give 1) -relevant molecular dependent information as well as 2) –to show how the technique, used, is best suitable for such research.

Among important conclusions derived from the project are, 1) –that mixing of high energy molecular states is found to be important factor in affecting fragmentation of molecules and 2) –that, whereas improvements of the methodology is highly recommended, the technique (named “one-color mass resolved REMPI”)  is powerful for exploring fragmentation processes in high energy molecules. Details of the work and its output are and will be dealt with, for example,  in number of ISI quality scientific journals in the fields of physical chemistry and/or chemical physics[1-14] as well as in two PhD thesis[15, 16]:

1.      Long, j., H. Wang, and A. Kvaran, Phtofragmentation, state interactions, and energetics of Rydberg and ion-pairstates: Resonance enhanced multiphoton ionization via E and V(B) states of HCl and HBr. J. Chem. Phys., 2013. 138(4): p. 044308.

2.      Hrodmarsson, H.R., H.S. Wang, and A. Kvaran, New REMPI observations and analyses for Rydberg and ion-pair states of HI. Journal of Molecular Spectroscopy, 2013. 290: p. 5-12.

3.      Long, J., H. Wang, and Á. Kvaran, REMPI spectra of HCl: Analaysis of F1D2 Spectral Perturbation. Acta Physica Sinica, 2013. 62(16): p. 163302.

4.      Hróðmarsson, H.R., H. Wang, and Á. Kvaran, Photofragmentation, state interaction, and energetics of Rydberg and ion-pair states: Resonance enhanced multiphoton ionization of HI. Journal of Chemical Physics, 2014. 140: p. 244304.

5.      Long, J., H. Wang, and Á. Kvaran, Resonance-Enhanced Multiphoton Ionization of CH2Br2: Rydberg States, Photofragmentation and CH Spectra. J. Phys. Chem. A, 2014. 118: p. 1826-1831.

6.      Zaouris, D., A. Kartakoullis, P. Glodic, P.C. Samartzis, H.R. Hróðmarsson and Á. Kvaran, Rydberg and valence state excitation dynamics: a velocity map imaging study involving the E-V state interaction in HBr. Physical Chemistry Chemical Physics, 2015. 17(16): p. 10468-10477.

7.      Hrodmarsson, H.R., H. Wang, and A. Kvaran, State interactions and illumination of hidden states through perturbations and observations of new states: High energy resonance enhanced multiphoton ionization of HI. The Journal of chemical physics, 2015. 142(24): p. 244312.

8.      Hróðmarsson, H.R. and Á. Kvaran, Revealing photofragmentation dynamics through interactions between Rydberg states: REMPI of HI as a case study. Physical Chemistry Chemical Physics, 2015. 17: p. 32517.

9.      Haflidason, A., H.S. Wang, and A. Kvaran, Long term puzzles of the CH and CD energetics and related phenomena revisited; solutions sought through REMPI-photofragmentations of bromomethanes. Physical Chemistry Chemical Physics, 2016. 18(3): p. 1797-1806.

10.    Hrodmarsson, H.R., H.S. Wang, and A. Kvaran, New REMPI observations and analyses for Rydberg and ion-pair states of HI (vol 290, pg 5, 2013). Journal of Molecular Spectroscopy, 2016. 324: p. 56.

11.    Glodic, P., D. Zaouris, P.C. Samartzis,A. Hafliðason and Á. Kvaran, Effect of a triplet to singlet interaction on photofragmentation dynamics: Highly excited states of HBr probed by VMI and REMPI as a case study. Physical Chemistry Chemical Physics, 2016. 18(37): p. 26291-26299.

12.    Bodi, A., K.L. Sigurdardottir, Á. Kvaran, R. Björnsson and I. Árnason, Dissociative photoionization of 1-halogenated silacyclohexanes: Silicon Traps the  Halogens. Journal of Physical Chemistry A, 2016. 120(46): p. 9188-9197.

13.    Hróðmarsson, H.R., H.R., A. Kartakoullis, D. Zaouris, P. Glodic, H. Wang. P.C. Samartzis and Á. Kvaran, Excitation Dynamics Involving Homogenenous Multistate Interactions:  One and Two Color VMI and REMPI of HBr. To be published, 2017.

14.    Hafliðason, A., H. Wang, and Á. Kvaran, Ion-pair states of DCl: New observations and analysis. To be published (Journal of Molecular Spectroscopy), 2017.

15.    Long, J., Photofragmentations, State Interactions and Energetic of Rydberg and Ion-pair States: 2D REMPI of Halogen Containing Compounds; PhD thesis, in Faculty of science; Chemistry. 2013, University of Iceland. p. 127.

16.    Hróðmarsson, H.R., State interactions, excitation dynamics, hidden states and photofragmentation pathways in hydrogen halides; PhD thesis, in Chemistry. 2016, University of Iceland: Reykjavik. p. 213.


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