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Theoretical And Spectroscopic Studies On Weakly Bound Complexes And Acetylene

Electronic Theses of Indian Institute of Science

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Title Theoretical And Spectroscopic Studies On Weakly Bound Complexes And Acetylene
 
Creator Raghavendra, B
 
Subject Acetylene - Spectroscopy
Intermolecular Interactions
Fourier Transform Infrared Spectroscopy
Van der Waals Interactions
Hydrogen Bond Interaction
Microwave Spectroscopy
Hydrogen-Bonding
Intermolecular Forces
H-bond
C2H2 Molecule
Chemical Physics
 
Description Atoms construct the molecules and molecules construct the material substances (with the exceptions as well, e.g.., metals, where atoms directly construct the material substances). Intermolecular interactions play an important role in most of the branches of sciences, ranging from material sciences to biological sciences. Van der Waals interactions are weak intermolecular interactions while hydrogen bonding varies in strength from weak to strong (1 to 40 kcal/mol). The present work focuses on applying some theoretical methods (ab initio and Atoms in Molecules theory) on these interactions to differentiate them with physically meaningful parameters such as hydrogen bond radii and atoms in molecules theory parameters. 1)Defining and calculating H-bond radii have been done using atoms in molecules theory approach which can explain ruling out the presence or absence of an H-bond in an intermolecular interaction. 2) A blue-shift of 200 cm-1 for a weakly bound complex is unprecedented. Our studies on weakly bound complexes showed the blue-shift of 200 cm-1 for H3C•••CIF and shift has been found to be purely from the mixing of normal modes and not because of an interaction. 3)Methane, a symmetric top molecule can act both as H-bond acceptor and donor. The present work shows that methane is rather a better H-bond acceptor than a donor and all the calculated parameters are in favor of this description. 4) Microwave spectrometer is an ultimate tool (at least at present) for structural characterization of the weakly bound complexes accurately. The rotational spectrum of the weakly bound isotopomer weakly bound complexes accurately. The rotational spectrum of the weakly bound isotopomer 13CC5H6•••Ar, which is a symmetric top and gives only “B” rotational constant. Moreover, the A rotational constant of the complex is the same as the rotational constant for 13CC5H6, which has no dipole moment.
C2H2 molecule is an astrophysically important molecule as it is present in asymptotic giant branch and T-type stars (Teff
 
Contributor Arunan, E
 
Date 2010-09-03T05:15:01Z
2010-09-03T05:15:01Z
2010-09-03
2008-10
 
Type Thesis
 
Identifier http://hdl.handle.net/2005/851
 
Language en_US
 
Relation G22600