Contents Preface Chapter l Raman effect 1 1.1 Basics: the Raman virtual state 1 1.2 The classical treatment 3 1.3 The quantal treatment 5 1.4 Theory of bond polarizability by Wolkenstein 7 References 8 Chapter 2 Normal mode vibration 9 2.1 Born-Oppenheimer approximation 9 2.2 Normal mode 10 2.3 Normal coordinates 12 2.4 Generalized coordinates and normal mode analysis 14 2.5 Some useful relations among different coordinates 17 References 19 Chapter 3 The elucidation of bond polarizabilities 20 3.1 Raman intensity in the temporal domain 20 3.2 The elucidation of bond polarizabilities 20 3.3 The phase problem 24 3.4 More on the coordinate choices 25 3.5 The intensity measurement 28 3.6 The comparison to the bond electronic density 28 References 29 Chapter 4 The Raman virtual states 30 4.1 The case of 2-aminopyridine 30 4.2 More with the case of 3-aminopyridine 34 4.3 The case of ethylene thiourea 44 4.4 The case of ethylene thiourea adsorbed on the silverelectrode 51 References 62 Chapter 5 More applications 63 5.1 The case of methylviologen and its adsorption on the silver electrode 63 5.2 The case of pyridine and its adsorption on the silverelectrode 76 5.3 The case of piperidine and its adsorption on the silver electrode 85 5.4 The case of pyridazine and its adsorption on the silver electrode 97 References 107 Chapter 6 The extension to Raman optical activity 108 6.1 Raman optical activity 108 6.2 The differential bond polarizability 108 6.3 The case of (+)-(R)-methyloxirane 111 6.4 The case of L-alanine 124 6.5 The case of(S)-phenylethylamine 130 6.6 The case of trans-2, 3-epoxybutane 138 References 147 Chapter 7 More applications on ROA 148 7.1 The case of (S)-2-amino-l-propanol 148 7.2 The case of (S)-I-amino-2-propanol 155 7.3 The case of (2R. 3R)-(-)-2. 3-Butanediol 164 References 173 Chapter 8 Intra-molecular enantiomerism 174 8.1 Background 174 8.2 The case of (R)-(+)-I_imonene 175 8.3 The case of (S)-(+)-2, 2-dimethyl-l, 3-dioxolane-4-methanol 184 8.4 More cases for intramolecular enantiomerism 191 Chapter 9 A unified classical theory for ROA and VCD 196 9.1 Background 196 9.2 The classical algorithm 197 9.3 The charge re-distribution in the Raman excited virtual state 199 9.4 The R()A application on (+)-(R)-methyloxirane 201 9.5 The VCD application 204 References 206 Appendix A One way to find out the bending coordinates that are more coupled to the stretching coordinates 207 Appendix B References for the work on Raman and ROA intensities 209
京公网安备 11010102004214号