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Dissertation Information for Galina Kerenskaya

NAME:
- Galina Kerenskaya

DEGREE:
- Ph.D.

DISCIPLINE:
- Chemistry

SCHOOL:
- Emory University (USA) (2005)

ADVISORS:
- Michael C. Heaven

COMMITTEE MEMBERS:
- Joel M. Bowman
- Tianquan Lian

MPACT Status: Fully Complete

Title: Spectroscopy and dynamics of free-radical hydrides with rare gas atoms

Abstract: A study of NH/D-Ne and CH-Ne was undertaken to investigate the structure of these complexes and test the ability of high-level theoretical methods to predict their properties. The c 1 Ð- a 1 Ä and A 3 Ð- X 3 Ó - transitions of NH/D-Ne were characterized using laser induced fluorescence measurements. Spectra recorded in the vicinity of the monomer show groups of complex features associated with the monomer P(2), Q(2), R(2) lines for the c 1 Ð- a 1 Ä transition and P 31 (1), Q 21 (1), R 1 (1) lines for the A 3 Ð- X 3 Ó - transition respectively. Results from theoretical calculations were used to guide the interpretation of the spectra. Potential energy surfaces, calculated using ab initio methods, were used to predict the ro-vibronic structure of the c-a and A-X system. Calculated vibronic energy level patterns could be recognized in the spectra but there were quantitative discrepancies. These errors were attributed to incomplete recovery of the dynamical correlation energy. The NH-He van der Waals complex was characterized via laser excitation of bands associated with the NH A 3 Ð- X 3 Ó - transition. It was demonstrated that the ground state supports a bound level with a rotational constant of B \'\' = 0.334(2) cm -1 . These results are in agreement with the predictions of recent high-level theoretical calculations. Spin-orbit predissociation of the excited complex was observed, and the spectra yield insights regarding the NH(A)+He potential energy surfaces. The fluorescence depletion spectra of the CH( A 3 Ð- X 3 Ó - ) transition were simulated using the ab initio potential energy surfaces. The correlation between the simulated spectra was sufficient for assignment of the latter. Adjustment of the A state average potential was made to obtain a surface that reproduces the vibrational energy spacing, positions of some bending states and dissociation energy of CH-Ne.

MPACT Scores for Galina Kerenskaya

A = 0
C = 0
A+C = 0
T = 0
G = 0
W = 0
TD = 0
TA = 0
calculated 2008-03-22 16:07:59

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