PhD project overview - REMPI analyses of small, iodine containing molecules Helgi Rafn Hróðmarsson

Presentation overview Introduction Courses Project overview Publications & conferences Timeline Experimental Theory (diet) Findings – New states – State Interactions

Introduction Summer internship at Prof. Kvaran‘s research group summers 2009 & Study.is – private tutoor since november B.Sc. Project under Prof. Kvaran‘s supervision spring B.Sc. degree in CRI – research & development. Started as M.Sc. January Subsequently switched to PhD. Plan on finishing late 2015 / early 2016.

Courses Finished courses –Astrophysics 1 (6 ECTS) –Organic Chemistry 3 (6 ECTS) –Inorganic Chemistry 3 (6 ECTS) –Inorganic Chemistry 3 labwork (4 ECTS) –Mathematical analysis IIIB (6 ECTS) –Mathematical analysis IVB (6 ECTS) –Málstofa (1 ECTS) –Total (35 ECTS) Courses for this semester –Quantum Physics 1 (8 ECTS) –Computational Chemistry (10 ECTS) –Total (18 ECTS) Grand total (53 ECTS) Course next semester –I–Inorganic chemistry 4 (10 ECTS)? –M–Málstofa (1 ECTS) Other interesting courses –M–Modern optics (8 ECTS) –Q–Quantum Physics 2 (8 ECTS) –A–Astrophysics 2 (8 ECTS) –E–Electromagnetism (8 ECTS) –R–Reading course (10 ECTS)

Project Overview REMPI of HI –New states –State interactions REMPI CH 3 I REMPI of I 2 ? More? Puplished papers Jingming Long, Helgi Rafn Hróðmarsson, Huasheng Wang and Ágúst Kvaran, "Photofragmentations, State Interactions and Energetics of Rydberg and Ion-pair states: Two Dimensional Resonance Enhanced Multiphoton Ionization of HBr via singlet-, triplet-, W = 0 and 2 states. J. Chem. Phys., 136, , (2012) Jingming LongHuasheng WangÁgúst KvaranJ. Chem. Phys. Helgi Rafn Hróðmarsson, Huasheng Wang and Ágúst Kvaran, New REMPI observations and analysis.for Rydberg and Ion-pair states of HI. J. Molecular Spectroscopy, 290, p:5-12, (2013)Huasheng WangÁgúst KvaranJ. Molecular Spectroscopy In preparation Helgi Rafn Hróðmarsson, Huasheng Wang and Ágúst Kvaran, "Photofragmentations, State Interactions and Energetics of Rydberg and Ion-pair states: REMPI of HI" Huasheng WangÁgúst Kvaran

Future publications Paper –i) HI – new states #2 –ii) HI – state interactions #2 –iii) Overview paper summerizing the results of REMPI of HCl, HBr, and HI. –iv) Methodology of spectra assignment for HX‘s? Timeline – Fall 2013 – Spring/summer 2014

Future conferences EFNÍS conference – October Reykjavík Annual meeting of the Spectroscopy and Dynamics Interest Group of the Royal Society of Chemistry – January 2014 – Oxford

Project timeline 2012a2012b2013a2013b2014a2014b2015a2015b2016a Experiments – HI Data analysis – HI Experiments – CH 3 I (I 2 ?) Data analysis – CH 3 I Data analysis – I 2 ? Go abroad? Write thesis

The project Two photon excitation to Rydberg and ion-pair states in HI. Spectra assignments, location of new spectra, previously unobserved, either or both in absorption spectroscopy and REMPI. Identification and classification of spectral perturbations (via line shifts, intensity alterations and line width deviation) Excitations in CH 3 I Further specifications in analyses pending. I 2 ? Other?

Experimental setup

The project From a chemist‘s point of view. –Molecular orbitals. –HOMO & LUMO

The project From a physicist‘s point of view. Hamiltonians Harmonic oscillator Rigid Rotor

Findings so far (new states) New states: Spectra due to two-photon resonance transitions to Rydberg states not previously detected in REMPI but identified in single-photon absorption studies {k 3 Π 0 (ν’ = 1) and k 3 Π 1 (ν’ = 1)}. Spectra due to two-photon resonance transitions to Rydberg states, not previously detected {d 3 Π 0 (ν’ = 1)}. Spectra due to two-photon resonance transitions to ion-pair states, not previously detected in REMPI but identified in single-photon absorption studies {V 1 Σ + (ν’ = m + 8) and V 1 Σ + (ν’ = m + 9)}. Spectra due to two-photon resonance transitions to ion-pair states not previously detected {V 1 Σ + (ν’ = m + 7)}.

Other findings in our recent publication Reassignment of the E and H states. Assignment of the O 1 Σ + state. Off-resonance interactions leading to the „clenching“ of the V(m+8) ion-pair state.

Findings so far (state interactions) – has yet to be published Both off-resonance and near-resonance interactions between –H 1 Σ + (1) Rydberg state and the V(m+6) ion-pair state. –O 1 Σ + (0) Rydberg state and the V(m+7) ion-pair state. Near-resonance interactions between the I 1 Δ 2 (0) Rydberg state and the V(m+9) ion-pair state.

Conclusions Courses will probably be finished at the end of next semester. If publications go as planned I will have 4-7 published papers early/mid Plenty of other research materials on the horizon. –CH 3 I. I 2 ? –Something overseas? Already new states have been found in HI as well as numerous, previously unreported, perturbation effects (whose publication is imminent). Even more new states have already been observed (which are reserved for the latter publication involving new states in HI).

Thank you!

Supplementary material

Intensity ratios, I 1 Δ 2 state

Bandwidths, I 1 Δ 2 state