- Page 1 and 2: A Density Functional Study of Actin
- Page 3 and 4: Acknowledgements I would like to th
- Page 5 and 6: 2.1.3 Kohn-Sham Molecular Orbitals
- Page 7 and 8: 4.3.1.1 Metal Coordination ........
- Page 9 and 10: List of Tables Table 3-1. Calculate
- Page 11 and 12: List of Figures Figure 1-1. Radial
- Page 13 and 14: List of Copyrighted Material for wh
- Page 15 and 16: Eq. or Eqn. equation etc. et cetera
- Page 17 and 18: 1.1 Motivation CHAPTER ONE INTRODUC
- Page 19 and 20: eactivity of the early actinides wi
- Page 21 and 22: appendix, for supplementary materia
- Page 23 and 24: the exception of depleted uranium s
- Page 25 and 26: all the actinides being radioactive
- Page 27 and 28: early actinides the addition of eac
- Page 29 and 30: generally considered to be a partia
- Page 31: 1.3.3 Early Actinides and Actinyls
- Page 35 and 36: �� �� f i �� HF ��
- Page 37 and 38: investigations into intermediate si
- Page 39 and 40: �� 2.1.2 Exchange-Correlation F
- Page 41 and 42: �� In ADF Slater type orbitals
- Page 43 and 44: �� nucleus by the stabilized ou
- Page 45 and 46: �� �� 2.2.1 The Scalar Four
- Page 47 and 48: H � � T �VRECP Vval (2-16) Fo
- Page 49 and 50: y a dielectric constant (ε). The d
- Page 51 and 52: orders [64, 65] and Hirshfeld atomi
- Page 53 and 54: The Hirshfeld charge on an atom A i
- Page 55 and 56: Pasilis et al. [73] recently used e
- Page 57 and 58: oader goal we look to show that a c
- Page 59 and 60: as the core and the remaining elect
- Page 61 and 62: 3.3 Results and Discussion The proc
- Page 63 and 64: Several other gas-phase isomers of
- Page 65 and 66: Figure 3-1. Structural components:
- Page 67 and 68: structural parameters (g03 B3LYP/cc
- Page 69 and 70: ands of 19 are 1290 cm -1 for the s
- Page 71 and 72: types were identified. The third ca
- Page 73 and 74: Figure 3-4. Optimized UN4O12 isomer
- Page 75 and 76: Figure 3-5. Optimized UN4O12 isomer
- Page 77 and 78: subject to different interpretation
- Page 79 and 80: covalent/ionic character rather tha
- Page 81 and 82: Figure 3-6. ∆μ (♦, Debye) vers
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3.3.3.4 Bond Lengths, Angles, Bond
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Table 3-4. Calculated bond lengths
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Table 3-6. Calculated Hirschfeld at
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Table 3-7. Calculated vibrational f
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epresented. The proceeding discussi
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3.3.4.2 a-series type 6: a4, a5, a1
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As for the vibrational frequencies,
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shortest Ny=O bond lengths. The one
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Free energies were calculated, for
- Page 101 and 102:
After narrowing down our relative G
- Page 103 and 104:
For this study, the use of optimize
- Page 105 and 106:
These experimental efforts [125, 12
- Page 107 and 108:
through observations of period tren
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obtain thermochemistry data, such a
- Page 111 and 112:
complementary ferrocenium/ferrocene
- Page 113 and 114:
Figure 4-3. Optimized Case 3 comple
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4.3.1.2 Bond Angles, Bond Lengths,
- Page 117 and 118:
1.807 to 1.842 Å, representing rel
- Page 119 and 120:
Table 4-4. Gas-phase bond lengths f
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As for the Hirshfeld atomic charges
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oxidation states show a noticeable
- Page 125 and 126:
62.0º for An VI and An V complexes
- Page 127 and 128:
U VI O23, and 0.52 for Np VI O23 ar
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Furthermore with available experime
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somewhat ad hoc values predicted fo
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addition, computational evidence of
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Actinide separations of spent fuels
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PUREX process for the separation of
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DFT wave function should improve th
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Experimental bond lengths for dioxy
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chemically and are rapidly hydrolyz
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A.1.1.6 Dinitrogen Pentoxide In the
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labeled as TS21. The perpendicular
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type 11 containing cis,trans-ON·OO
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Both an NO + and an NO2 ligand can
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Figure A-6. Optimized UN4O12 isomer
- Page 155 and 156:
BIBLIOGRAPHY 1. Berard, J.J., Shamo
- Page 157 and 158:
38. Lee, C., Yang, W., and Parr, R.
- Page 159 and 160:
79. Brouard, M., et al., J. Chem. P
- Page 161:
122. Veauthier, J.M., et al., Inorg