CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute

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76. Papanikolas, J.M.; Vorsa, V.; Nedal, M. E.; Campagnola, P.J.; Buchenau, H. K; Lineberger, W. C. J. Chem. Phys. 1993, 99, 8733. 77. Davis. A. V.; Wester, R.; Bragg, A. E.; Neumark, D. M. J. Chem. Phys. 2003, 119, 2020. 78. Margulis, C. J.; Coker, D. F. J. Chem. Phys. 1999, 110, 5677. 79. Delaney, N.; Faeder, J.; Maslen, P. E.; Parson, R. J. Phys. Chem. A 1997, 101, 8147. 80. Nakajima, T.; Hirao, K. Chem. Phys. Lett. 1999, 302, 383. 81. Perera, L.; Berkowitz, M. L. 1994, 100, 3085. 82. (a) Pathak, A. K.; Mukherjee, T.; Maity, D. K. J. Chem. Phys. 2006, 124, 024322. (b) Pathak, A. K.; Mukherjee, T.; Maity, D. K. J. Phys. Chem. A 2008, 112, 744. (c) Pathak, A. K.; Mukherjee, T.; Maity, D. K. J. Chem. Phys. 2007, 127, 044304. 83. (a) Pathak, A. K.; Mukherjee, T.; Maity, D. K. Chem. Phys. Lett. 2008, 454, 17. (b) Pathak, A. K.; Mukherjee, T.; Maity, D. K. ChemPhysChem 2008, 9, 2259. 84. Salacuse, J. J.; Denton, A. R.; Egelstaff, P. A. Phys. Rev. E 1996, 53, 2382. 85. Lynch, G. C.; Pettitt, B. M. Chem. Phys. 2000, 258, 405. 86. Markovich, G.; Pollack, S.; Giniger, R.; Cheshnovsky, O. J. Chem. Phys. 1994, 101, 9344. 87. Delahay, P.; Dziedzic, A. Chem. Phys. Lett. 1986, 128, 372. 88. Delahay, P. Acc. Chem. Res. 1982, 15, 40. 142
LIST OF PUBLICATIONS *1. “σ/σ∗and π/π∗ two-center three-electron bonding in complexes formed between charged thiocyanate and X radical (X=Cl, Br, I and SCN)” A. K. Pathak, T. Mukherjee and D. K. Maity J. Mol. Str.: THEOCHEM, 755, p. 241-245, 2005. 2. “A comparative ab initio study of Br •− 2 and Br 2 water clusters” A. K. Pathak, T. Mukherjee and D. K. Maity J. Chem. Phys. v. 124, p. 024322 (1-7), 2006. 3. “Microhydration shell structure in Cl •− 2 .nH 2 O clusters: A theoretical study” A. K. Pathak, T. Mukherjee and D. K. Maity J. Chem. Phys. v. 125, p. 074309 (1-13), 2006. 4. “Structure, energy and IR spectra of I •− 2 .nH 2 O clusters (n=1-8): A theoretical study” A. K. Pathak, T. Mukherjee and D. K. Maity J. Chem. Phys. v.126, p. 034301 (1-14), 2007. 5. “Theoretical studies on photoelectron and IR spectral properties of Br •− 2 .nH 2 O clusters” A. K. Pathak, T. Mukherjee and D. K. Maity J. Chem. Phys. v.127, p. 044304 (1-8), 2007. 6. “ Structure, energy and IR spectra of K-nNH 3 cluster: A theoretical study” A. K. Pathak, T. Mukherjee and D. K. Maity Ind. J. Phys. v. 81, p. 901-913, 2007. 143
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MICROSOLVATION OF CHARGED AND NEUTR
Page 3 and 4:
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
Page 17 and 18:
Chapter 3: This chapter describes I
Page 19 and 20:
In this system the conformers of a
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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
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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
Page 99 and 100:
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
Page 121 and 122: 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: 61. (a) Ehrler, O. T.; Neumark, D.
Page 175 and 176: 13. “Vibrational analysis of I
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