- Page 1 and 2: MICROSOLVATION OF CHARGED AND NEUTR
- Page 3 and 4: STATEMENT BY AUTHOR This dissertati
- Page 5 and 6: Dedicated to my Daughter, Wife and
- Page 7 and 8: CONTENTS Page No. SYNOPSIS LIST OF
- Page 9 and 10: CHAPTER 4 Solubility of Halogen Gas
- Page 11 and 12: 7.3.4. IR and Raman Spectra 117-121
- Page 13 and 14: S Macroscopic Microscopic Dual leve
- Page 15 and 16: molecular level interaction during
- Page 17 and 18: Chapter 3: This chapter describes I
- Page 19 and 20: In this system the conformers of a
- Page 21 and 22: LIST OF FIGURES Page No. Fig. 1.1 2
- Page 23 and 24: Fig. 2.6 54 (I) Plot of calculated
- Page 25 and 26: (IIIA) Cl 2 .3H 2 O; (IIIB) Br 2 .3
- Page 27: Fig. 6.3 104-105 Calculated scaled
- Page 31 and 32: CHAPTER 1 Introduction 1.1. Microso
- Page 33 and 34: 1.2. Motivation 1.2.1. Macrosolvati
- Page 35 and 36: ulk water and pure neutral water cl
- Page 37 and 38: insight about the electronic struct
- Page 39 and 40: Newton -Raphson (NR) method expand
- Page 41 and 42: potential energy surface for these
- Page 43 and 44: terms, the energy can be written in
- Page 45 and 46: Boyd proposed the use of Gaussian t
- Page 47 and 48: eported experimental findings. Theo
- Page 49 and 50: hydrated halide series, X¯.nH 2 O,
- Page 51 and 52: anions (Cl •− 2 , Br •− 2 &
- Page 53 and 54: geometrical parameters close to MP2
- Page 55 and 56: symmetrical DHB, SHB or WHB arrange
- Page 57 and 58: of I-I axis and having the least I-
- Page 59 and 60: Br •− 2 .nH 2 O hydrated cluste
- Page 61 and 62: VI-F VI-G VII-A VII-B VII-C VII-D V
- Page 63 and 64: To see the effect of hydration on t
- Page 65 and 66: Five minimum energy structures disp
- Page 67 and 68: arrangements. In total, it has one
- Page 69 and 70: NO 3 − .nH2 O (n ≥ 6), a few eq
- Page 71 and 72: V-E V-F V-G V-H V-I VI-A VI-B VI-C
- Page 73 and 74: VII-D VII-E VII-F VII-G VII-H VII-I
- Page 75 and 76: VIII-K VIII-L Fig.2.2. Fully optimi
- Page 77 and 78: clusters. Hydrated cluster having c
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However, these calculations do not
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Table 2.1. Weighted average energy
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Where, E[I •− 2 .nH 2 O] is the
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The variation of the weighted avera
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CHAPTER 3 IR Spectra of Water Embed
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ecome more meaningful. At present,
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I-A II-A II-B III-A III-B III-C III
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Cluster experiments are carried out
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3350-3500 cm -1 (scaling factor ~0.
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these systems, X. nH 2 O (X= Br 2
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CHAPTER 4 Solubility of Halogen Gas
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including polarized and diffuse fun
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and I 2 systems. The most stable st
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Cl Cl Br Br I I VA VB VC Cl Cl Br B
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(Br δ+ -Br δ- ) in the studied hy
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stabilization energy does not follo
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80 Cl 2 .nH 2 O (n=1-8) 80 Br 2 .nH
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separated ion pair in presence of s
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adical ( • OH) reacts with HCO 3
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most stable conformer for each size
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The structures of the hydrated clus
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Table 5.1. Calculated absorption ma
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molar extinction coefficient value
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ammonia. 61-62 Hydrogen bonded wate
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stable minimum energy structure is
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IV-A IV-B V-A V-B V-C VI-A VI-B VI-
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6.3.3. Vertical Ionization Potentia
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311++G(2d,2p) level, the scaling fa
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K(NH 3 ) 4 K(NH 3 ) 5 IR Intensity
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CHAPTER 7 Structure, Energetics and
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Thus Monte Carlo based simulated an
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I I I I I I I I A B C D I I I I I I
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interaction as well as solvent-solv
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Table 7.1. Various energy parameter
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change in VDE is observed. This is
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symmetric C-O stretching mode of CO
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to the maximum charge transfer of t
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CHAPTER 8 A Generalized Microscopic
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possible breakdown of these laws ma
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P 7 P , , P , ,, 1 ∂ 2
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M DE = (r, ω)C DE , (r,
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known. However, for most of the com
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The calculated bulk detachment ener
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espect to experimentally measured v
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References 1. Ohtaki, H.; Radani, T
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29. Turi, L.; Sheu, W.; Rossky,P.J.
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61. (a) Ehrler, O. T.; Neumark, D.
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LIST OF PUBLICATIONS *1. “σ/σ
- Page 175 and 176:
13. “Vibrational analysis of I