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F.2 Example: Beer’s Law Absorption Spectra Tools 367Fig. F.4 Chart wizardFig. F.5 Step 3Fig. F.6 Step 4The initial scatter plot is now finished and should appear on the same spreadsheetpage as your original data. Your chart should look like Fig. F.7.
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Computational Chemistry and Molecul
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Dr. K. I. RamachandranDr. G. DeepaK
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PrefaceComputational chemistry and
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PrefaceixSome typical projects/rese
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Contents1 Introduction ............
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Contentsxiii3.4.14 Answer7.........
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Contentsxv6.18 Exercises ..........
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Contentsxvii11.9 EnergyDuetoBending
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Contentsxix13.13 Clustering Through
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ContentsxxiD Simultaneous Spectroph
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2 1 IntroductionMeeting these chall
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4 1 Introductionare more accurate t
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6 1 IntroductionAn alternative ab i
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8 1 Introduction1.5.6 Statistical M
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10 1 Introductionis time-consuming,
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12 1 Introduction1. Peter Lykos and
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14 1 Introduction1.10 Some Topics o
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Chapter 2Symmetry and Point Groups2
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2.3 Symmetry Operations and Element
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2.5 Point Groups 27Fig. 2.15 S 4 -a
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2.6 The Procedure for Determining t
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2.7 Typical Molecular Models 31Fig.
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2.9 Irreducible Representations 332
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References 353. NH 2 Cl − E,σ :
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38 3 Quantum Mechanics: A Brief Int
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54 4 Hückel Molecular Orbital Theo
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Chapter 5Hartree-Fock Theory5.1 Int
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5.2 The Hartree Method 95The second
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5.5 The Slater Determinant 97+1/2 s
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5.7 The Hartree-Fock Equation 99whe
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5.7 The Hartree-Fock Equation 101
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5.7 The Hartree-Fock Equation 103Th
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5.9 Restricted and Unrestricted HF
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5.12 Elements of the Fock Matrix 10
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5.12 Elements of the Fock Matrix 10
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5.15 Electron Correlation 111Fig. 5
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References 113Table 5.1 Energy valu
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116 6 Basis SetsTable 6.1 Radial an
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118 6 Basis SetsBased on the variat
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120 6 Basis SetsSubstituting the fo
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122 6 Basis Setswherethethreevalues
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124 6 Basis Sets6.6 Classification
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126 6 Basis Sets0.1688554040, β 1
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128 6 Basis SetsTable 6.3 The 3-21G
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130 6 Basis SetsFig. 6.8 Output of
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132 6 Basis Setsscribed using more
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134 6 Basis SetsTable 6.5 Interacti
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136 6 Basis Sets6.15 The Intermolec
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138 6 Basis Sets6.18 Exercises1. De
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140 7 Semiempirical MethodsIt means
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142 7 Semiempirical Methods7.7 The
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144 7 Semiempirical MethodsThe mole
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146 7 Semiempirical MethodsC B is t
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148 7 Semiempirical MethodsIn the A
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150 7 Semiempirical MethodsTable 7.
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152 7 Semiempirical Methodstion. Th
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154 7 Semiempirical Methods(Hint: F
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156 8 The Ab Initio MethodFig. 8.1
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158 8 The Ab Initio Method8.4 Confi
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160 8 The Ab Initio Methodcan, ther
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162 8 The Ab Initio MethodThe groun
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164 8 The Ab Initio MethodSubstitut
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166 8 The Ab Initio MethodThus:ψ C
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168 8 The Ab Initio Method3. Triple
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170 8 The Ab Initio Method7. Using
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172 9 Density Functional Theorydist
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174 9 Density Functional Theory9.6
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176 9 Density Functional TheoryAddi
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180 9 Density Functional Theoryand
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182 9 Density Functional Theoryand:
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188 9 Density Functional TheoryH =
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190 9 Density Functional TheoryTabl
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192 9 Density Functional TheoryHowe
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Chapter 10Reduced Density Matrix10.
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10.3 N-Representability Conditions
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10.5 The SDP Formulation of the RDM
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10.7 Research in RDM 20110.6 Compar
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References 2036. Garrod C, Fusco MA
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206 11 Molecular MechanicsTable 11.
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208 11 Molecular Mechanicsthe zero
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210 11 Molecular MechanicsFig. 11.3
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212 11 Molecular Mechanics11.8 Ener
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214 11 Molecular MechanicsD is the
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216 11 Molecular Mechanics11.18 The
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218 11 Molecular Mechanicsleads to
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220 11 Molecular Mechanics11.21.4.1
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222 11 Molecular Mechanics11.21.5 T
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Chapter 12The Modeling of Molecules
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12.2 Optimization 231Fig. 12.2 Cont
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12.2 Optimization 233matrix or all
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12.2 Optimization 235(AB) T = B T A
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12.2 Optimization 237In the differe
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12.2 Optimization 239Fig. 12.6 A-or
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12.2 Optimization 241This is for th
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12.3 Potential Energy Surfaces 2431
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12.4 The Search for Transition Stat
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12.4 The Search for Transition Stat
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12.5 The Single Point Energy Calcul
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12.6 The Computation of Solvation 2
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12.7 The Population Analysis Method
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12.7 The Population Analysis Method
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12.9 Electric Multipoles and Multip
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12.9 Electric Multipoles and Multip
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12.10 Vibrational Frequencies 261Ta
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12.12 Molecular Orbital Methods 263
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12.13 Input Formats for Computation
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12.13 Input Formats for Computation
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12.14 A Comparison of Methods 269Ta
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12.14 A Comparison of Methods 271Ta
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12.15 Exercises 2736. Find the sing
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Chapter 13High Performance Computin
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13.5 Clustering Tools and Libraries
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13.7 Clustermatic 279Fig. 13.2 For
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13.12 The Steps to Configure a Clus
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13.14 Installing the Windows Cluste
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13.16 Types of Resources Required t
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13.16 Types of Resources Required t
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13.19 Bundles and Grid Packaging Te
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13.20 The HPC for Computational Che
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13.21 The Pseudopotential Method 29
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References 2956. Tirado-Rives J, Jo
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298 14 Research in Computational Ch
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312 15 Basic Mathematics for Comput
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Page 702: 340 15 Basic Mathematics for Comput
Page 706: Appendix AOperatorsA.1 Introduction
Page 710: A.5 Eigenfunctions and Eigenvalues
Page 714: Appendix BHückel MO Heteroatom Par
Page 718: 350 C Using Microsoft Excel to Bala
Page 734: 358 D Simultaneous Spectrophotometr
Page 738: 360 D Simultaneous Spectrophotometr
Page 742: 362 E Bond Enthalpy of Hydrocarbons
Page 746: 364 F Graphing Chemical Analysis Da
Page 750: 366 F Graphing Chemical Analysis Da
Page 756: F.4 Using the Regression Equation t
Page 768: 376 G Titration Data PlottingFig. G
Page 784: 384 H Curve Fitting in Chemistryhyd
Page 788: Appendix IThe Solvation of Potassiu
Page 792: Appendix JPartial Molal Volume of Z
Page 796: IndexAA2 enzyme 151Ab-initio potent
Page 800: Index 393Eigenfunctions 345Eigensta
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Index 395Molecular geometry 268Mole
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Index 397Symmetry operations 17TT-c
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