CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute

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7. “IR Spectra of Small Carbonate-Water Clusters, CO −2 3 (H 2 O) n : A Theoretical Study” A. K. Pathak, T. Mukherjee and D. K. Maity Syn. React. Inorg. MetOrg. Nano Met. Chem. v. 38, p. 76-83, 2008. *8. “A theoretical study on SCN - + XH reactions (X=O, S): Hemi bonded vs H-bonded intermediates” A. K. Pathak, T. Mukherjee and D. K. Maity J. Mol. Str.THEOCHEM v. 851, p. 158-166, 2008. 9. “A microhydration study of X 2 -water clusters (X=Cl, Br and I): A theoretical study on X 2 . nH 2 O clusters (n=1-8)” A. K. Pathak, T. Mukherjee and D. K. Maity J. Phys. Chem. A v. 112 p. 744-751, 2008. 10. “Microhydration of NO − 3 : A Theoretical Study on Structure, Stability and IR Spectra” A. K. Pathak, T. Mukherjee and D. K. Maity J. Phys. Chem. A v. 112, p. 3399-3408, 2008. 11. “Photodetacment and UV-Vis spectral properties of Cl •− 2 .nH 2 O clusters: Extrapolation to bulk” A. K. Pathak, T. Mukherjee and D. K. Maity Chem. Phys. Lett. v. 454, p. 17-23, 2008. 12. “Theoretical Study on Spectroscopic Properties of CO •− 3 .nH 2 O Clusters: Extrapolation to Bulk” A. K. Pathak, T. Mukherjee and D. K. Maity ChemPhysChem v. 9, p. 2259-2264, 2008. 144
13. “Vibrational analysis of I •− 2 .nCO 2 clusters (n=1-10): A first principle study on microsolvation” A. K. Pathak, T. Mukherjee and D. K. Maity J. Phys. Chem A v. 112, p. 12037-12044, 2008. 14. “Vertical detachment energy of I •− 2 .nCO 2 clusters (n=1-8): Experiment vs. Theory” A. K. Pathak, T. Mukherjee and D. K. Maity J. Chem. Phys. v. 129, p. 246101 (1-2), 2008. 15. “Distinctive IR Signature of CO3•- and CO3 2- Hydrated Clusters: A Theoretical Study” A. K. Pathak and D. K. Maity J. Phys. Chem A (Lett.) v. 113, p. 13443-13447, 2009. 16. “Global Minimum-Energy Structure and Spectroscopic Properties of I 2 •−·nH 2 O Clusters: A Monte Carlo Simulated Annealing Study” A. K. Pathak, T. Mukherjee and D. K. Maity ChemPhysChem v. 11, p. 220-228, 2010. 17. “Quantum Chemical Study on UV-vis Spectra of Microhydrated Iodine Dimer Radical Anion” A. K. Pathak, T. Mukherjee and D. K. Maity J. Phys. Chem A v. 114, p. 721-724, 2010. 18. “Generalized Microscopic Theory for the Detachment Energy of Solvated Negatively Charged Ions in Finite Size Clusters: A Step toward Bulk” A. K. Pathak, A. K. Samanta, D. K. Maity, T. Mukherjee and S. K. Ghosh J. Phys. Chem. Lett. v. 1, p. 886-890, 2010. 145
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MICROSOLVATION OF CHARGED AND NEUTR
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STATEMENT BY AUTHOR This dissertati
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Dedicated to my Daughter, Wife and
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CONTENTS Page No. SYNOPSIS LIST OF
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CHAPTER 4 Solubility of Halogen Gas
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7.3.4. IR and Raman Spectra 117-121
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S Macroscopic Microscopic Dual leve
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molecular level interaction during
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Chapter 3: This chapter describes I
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In this system the conformers of a
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LIST OF FIGURES Page No. Fig. 1.1 2
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Fig. 2.6 54 (I) Plot of calculated
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(IIIA) Cl 2 .3H 2 O; (IIIB) Br 2 .3
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Fig. 6.3 104-105 Calculated scaled
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LIST OF TABLES Page No. Table. 2.1
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CHAPTER 1 Introduction 1.1. Microso
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1.2. Motivation 1.2.1. Macrosolvati
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ulk water and pure neutral water cl
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insight about the electronic struct
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Newton -Raphson (NR) method expand
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potential energy surface for these
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terms, the energy can be written in
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Boyd proposed the use of Gaussian t
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eported experimental findings. Theo
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hydrated halide series, X¯.nH 2 O,
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anions (Cl •− 2 , Br •− 2 &
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geometrical parameters close to MP2
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symmetrical DHB, SHB or WHB arrange
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of I-I axis and having the least I-
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Br •− 2 .nH 2 O hydrated cluste
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VI-F VI-G VII-A VII-B VII-C VII-D V
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To see the effect of hydration on t
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Five minimum energy structures disp
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arrangements. In total, it has one
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NO 3 − .nH2 O (n ≥ 6), a few eq
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V-E V-F V-G V-H V-I VI-A VI-B VI-C
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VII-D VII-E VII-F VII-G VII-H VII-I
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VIII-K VIII-L Fig.2.2. Fully optimi
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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
Page 123 and 124: 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
Page 133 and 134: 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
Page 143 and 144: 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
Page 149 and 150: 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
Page 155 and 156: possible breakdown of these laws ma
Page 157 and 158: P 7 P , , P , ,, 1 ∂ 2
Page 159 and 160: 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.
Page 171 and 172: 61. (a) Ehrler, O. T.; Neumark, D.
Page 173: LIST OF PUBLICATIONS *1. “σ/σ
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CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute

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