CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute

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CHAPTER 6 Structure, Energetics and Spectra of Ammonia Embedded Neutral Clusters 6.1. Introduction 94-95 6.2. Theoretical Approach 95-96 6.3. Results and Discussion 6.3.1. Structure 96-100 6.3.2. Solvent Stabilization Energy 100-100 6.3.3. Vertical Ionization Potential 101-102 6.3.4. IR Spectra 102-105 6.4. Conclusions 105-106 CHAPTER 7 Structure, Energetics and Spectra of CO 2 Embedded Anionic Clusters 7.1. Introduction 107-108 7.2. Theoretical Approach 108-108 7.3. Results and Discussion 7.3.1. Structure 108-112 7.3.2. Solvent Stabilization and Ion-Solvent Interaction Energy 112-115 7.3.3. Vertical Detachment Energy 116-117 x
7.3.4. IR and Raman Spectra 117-121 7.4. Conclusions 121-122 CHAPTER 8 A Generalized Microscopic Theory of Photodetachment Energy of Electron for Finite size Solvated Anionic Cluster: A Step Towards Bulk 8.1. Introduction 123-125 8.2. Theoretical Methodology 125-130 8.3. Results and Discussion 130-135 8.4. Conclusions 135-136 REFERENCES 137-142 LIST OF PUBLICATIONS 143-146 xi
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: CHAPTER 4 Solubility of Halogen Gas
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 and 28: Fig. 6.3 104-105 Calculated scaled
Page 29 and 30: LIST OF TABLES Page No. Table. 2.1
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
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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
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clusters. Hydrated cluster having c
Page 79 and 80:
However, these calculations do not
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Table 2.1. Weighted average energy
Page 83 and 84:
Where, E[I •− 2 .nH 2 O] is the
Page 85 and 86:
The variation of the weighted avera
Page 87 and 88:
CHAPTER 3 IR Spectra of Water Embed
Page 89 and 90:
ecome more meaningful. At present,
Page 91 and 92:
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
Page 99 and 100:
CHAPTER 4 Solubility of Halogen Gas
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including polarized and diffuse fun
Page 103 and 104:
and I 2 systems. The most stable st
Page 105 and 106:
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
Page 111 and 112:
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
Page 117 and 118:
most stable conformer for each size
Page 119 and 120:
The structures of the hydrated clus
Page 121 and 122:
Table 5.1. Calculated absorption ma
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molar extinction coefficient value
Page 125 and 126:
ammonia. 61-62 Hydrogen bonded wate
Page 127 and 128:
stable minimum energy structure is
Page 129 and 130:
IV-A IV-B V-A V-B V-C VI-A VI-B VI-
Page 131 and 132:
6.3.3. Vertical Ionization Potentia
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311++G(2d,2p) level, the scaling fa
Page 135 and 136:
K(NH 3 ) 4 K(NH 3 ) 5 IR Intensity
Page 137 and 138:
CHAPTER 7 Structure, Energetics and
Page 139 and 140:
Thus Monte Carlo based simulated an
Page 141 and 142:
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
Page 145 and 146:
Table 7.1. Various energy parameter
Page 147 and 148:
change in VDE is observed. This is
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symmetric C-O stretching mode of CO
Page 151 and 152:
to the maximum charge transfer of t
Page 153 and 154:
CHAPTER 8 A Generalized Microscopic
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possible breakdown of these laws ma
Page 157 and 158:
P 7 P , , P , ,, 1 ∂ 2
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M DE = (r, ω)C DE , (r,
Page 161 and 162:
known. However, for most of the com
Page 163 and 164:
The calculated bulk detachment ener
Page 165 and 166:
espect to experimentally measured v
Page 167 and 168:
References 1. Ohtaki, H.; Radani, T
Page 169 and 170:
29. Turi, L.; Sheu, W.; Rossky,P.J.
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61. (a) Ehrler, O. T.; Neumark, D.
Page 173 and 174:
LIST OF PUBLICATIONS *1. “σ/σ
Page 175 and 176:
13. “Vibrational analysis of I
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CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute

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