Max Diem - Quantum Mechanical Foundations of Molecular Spectroscopy

14 Appendix 4Figure A4.1 Representation of data in different domains. (a) Graph of the in...Figure A4.2 (a) Intensity vs. time and (b) intensity vs. frequency plot of a...Figure A4.3 Approximation of a square wave function (heavy black line) by a ...Figure A4.4 Examples of Fourier transforms (FTs). (a) The FT of a delta func...Figure A4.5 Panel (a): Real part of a reverse transform of a spectrum back t...

1 Cover

2 Table of Contents

3 Begin Reading

1 iii

2 iv

3 xi

4 xii

5 xiii

6 xv

7 xvi

8 1

9 2

10 3

11 4

12 5

13 6

14 7

15 8

16 9

17 10

18 11

19 12

20 13

21 15

22 16

23 17

24 18

25 19

26 20

27 21

28 22

29 23

30 24

31 25

32 26

33 27

34 28

35 29

36 30

37 31

38 32

39 33

40 34

41 35

42 37

43 38

44 39

45 40

46 41

47 42

48 43

49 44

50 45

51 46

52 47

53 48

54 49

55 50

56 51

57 52

58 53

59 54

60 55

61 56

62 57

63 58

64 59

65 60

66 61

67 62

68 63

69 64

70 65

71 66

72 67

73 69

74 70

75 71

76 72

77 73

78 74

79 75

80 76

81 77

82 78

83 79

84 80

85 81

86 82

87 83

88 84

89 85

90 86

91 87

92 88

93 89

94 90

95 91

96 92

97 93

98 94

99 95

100 96

101 97

102 98

103 99

104 100

105 101

106 102

107 103

108 104

109 105

110 106

111 107

112 108

113 109

114 110

115 111

116 112

117 113

118 114

119 115

120 116

121 117

122 118

123 119

124 120

125 121

126 122

127 123

128 124

129 125

130 126

131 127

132 128

133 129

134 130

135 131

136 132

137 133

138 134

139 135

140 136

141 137

142 138

143 139

144 140

145 141

146 142

147 143

148 144

149 145

150 146

151 147

152 148

153 149

154 151

155 152

156 153

157 154

158 155

159 156

160 157

161 158

162 159

163 160

164 161

165 162

166 163

167 164

168 165

169 166

170 167

171 168

172 169

173 170

174 171

175 172

176 173

177 174

178 175

179 176

180 177

181 178

182 179

183 180

184 181

185 182

186 183

187 184

188 185

189 186

190 187

191 188

192 189

193 190

194 191

195 192

196 193

197 194

198 195

199 196

200 197

201 199

202 200

203 201

204 202

205 203

206 204

207 205

208 206

209 207

210 208

211 209

212 210

213 211

214 212

215 213

216 214

217 215

218 216

219 217

220 218

221 219

222 220

223 221

224 223

225 224

226 225

227 226

228 227

229 228

230 229

231 230

232 231

233 233

234 234

235 235

236 236

237 237

238 238

239 239

240 240

241 241

242 242

243 243

244 244

245 245

246 246

247 247

248 248

249 249

250 250

251 251

252 253

253 254

254 255

255 256

256 257

257 259

258 260

259 261

260 262

261 263

262 264

263 265

264 266

265 267

Max Diem

Author

Max Diem, PhD

Professor Emeritus

Department of Chemistry

Northeastern University

Laboratory of Spectral Diagnosis

Boston, MA

USA

CoveriStock 965444768 / © StationaryTraveller

Supplementary material for instructors, including a Solution Manual, available for download from www.wiley-vch.de/textbooks

All books published by WILEY‐VCHare carefully produced. Nevertheless, authors, editors, and publisher do not warrant the information contained in these books, including this book, to be free of errors. Readers are advised to keep in mind that statements, data, illustrations, procedural details or other items may inadvertently be inaccurate.

Library of Congress Card No.:applied for

British Library Cataloguing‐in‐Publication DataA catalogue record for this book is available from the British Library.

Bibliographic information published by the Deutsche NationalbibliothekThe Deutsche Nationalbibliothek lists this publication in the Deutsche Nationalbibliografie; detailed bibliographic data are available on the Internet at < http://dnb.d-nb.de>.

© 2021 WILEY‐VCH GmbH, Boschstr. 12, 69469 Weinheim, Germany

All rights reserved (including those of translation into other languages). No part of this book may be reproduced in any form – by photoprinting, microfilm, or any other means – nor transmitted or translated into a machine language without written permission from the publishers. Registered names, trademarks, etc. used in this book, even when not specifically marked as such, are not to be considered unprotected by law.

Print ISBN:978‐3‐527‐34792‐6 ePDF ISBN:978‐3‐527‐82961‐3 ePub ISBN:978‐3‐527‐82960‐6

Cover DesignSCHULZ Grafik‐Design, Fußgönheim, Germany

When the author took courses in quantum mechanical principles and chemical bonding in graduate school in the early 1970s, the course materials seldomly covered the fascinating interplay between spectroscopy and quantum mechanics, and textbooks of these days devoted the majority of space to derivations and mathematical principles and the discussion of the hydrogen atom and chemical bonding. While an understanding of these subjects is, of course, a necessity for further study, this book emphasizes a slightly different approach to quantum mechanics, namely, one from the viewpoint of a spectroscopist. In this approach, the existence of stationary energy states – either electronic, vibrational, rotational, or spin states – is considered the fundamental concept, since spectroscopy exists because of transitions between these states. Quantum mechanics provides the theoretical framework for the interpretation of experimental data. On the other hand, spectroscopic results provide the impetus for refining theories that explain the results. Classical physics cannot provide this framework, since the idea of stationary energy states violates the laws of classical physics.

Thus, the approach taken here in this book is to present early on, in Chapter 2, how the application of quantum mechanical principles leads necessarily to the existence of stationary energy states using the particle‐in‐a box model system. The third chapter then introduces the concept of spectroscopic transitions between these stationary states, using time‐dependent perturbation theory.