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Theoretical studies of the dynamics and spectroscopy of weakly bound systems

López, José G
http://rave.ohiolink.edu/etdc/view?acc_num=osu1127220592

Abstract Details

2005, Doctor of Philosophy, Ohio State University, Chemical Physics.
In this thesis, the results of a theoretical investigation of the dynamics and spectroscopy of two weakly bound systems are reported. Classical trajectory simulations are used to study the three-dimensional collision dynamics of Ne + Ar2. From an analysis of the neon kinetic energy distributions after the collision of a neon atom with the argon dimer, it is found that sampling the initial conditions from a quantum phase space distribution given by the Wigner function provides a straightforward way to incorporate the most important quantum mechanical effects in simulations of collisions involving very cold weakly bound complexes. The effects of solvation on the transition state region of the I+HI reaction are investigated using classical trajectory simulations of the dynamics of ArnIHI and time-independent quantum simulations of the photoelectron spectra of ArnIHI- with n = 0 to 20. Excellent agreement between the stepwise spectral shifts measured from the experimental photoelectron spectra of ArnIHI- and those calculated in this work is found. Longer lifetimes of the IHI complex, increased trapping of the hydrogen atom near the center of the complex, and increasing energy transfer between the hydrogen atom and the argon and iodine atoms are also observed as the number of argon atoms is increased. It is also found that the I-I motion mainly affects the v3' spectrum features, while the progressions associated with hindered rotor transitions are barely affected. Finally, comparisons between the experimental PE spectra of ArnIHI- and those obtained by using an adiabatic approximation with n > 0 showed that this approximation might lead to an underestimation of the intensities of the peaks near v3' = 2 and 4 and therefore inclusion of non-adiabatic effects might be required for the calculations of these intensities.
Anne McCoy (Advisor)
114 p.
Chemistry, Physical
Weakly Bound Complexes; Molecular and Atomic Clusters; Transition State; Photoelectron Spectroscopy; Collision Dynamics; Classical Trajectory Simulations; Quantum Calculations

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Citations

  • López, J. G. (2005). Theoretical studies of the dynamics and spectroscopy of weakly bound systems [Doctoral dissertation, Ohio State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=osu1127220592

    APA Style (7th edition)

  • López, José. Theoretical studies of the dynamics and spectroscopy of weakly bound systems. 2005. Ohio State University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=osu1127220592.

    MLA Style (8th edition)

  • López, José. "Theoretical studies of the dynamics and spectroscopy of weakly bound systems." Doctoral dissertation, Ohio State University, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=osu1127220592

    Chicago Manual of Style (17th edition)

osu1127220592
602
© 2005, all rights reserved.
This open access ETD is published by The Ohio State University and OhioLINK.