Electronic and Photoelectron Spectroscopy: Fundamentals and Case Studies

, by Andrew M. Ellis , Miklos Feher , Timothy G. Wright

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ISBN: 9780521817370 | 0521817374
Cover: Hardcover
Copyright: 2/14/2005

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Electronic and photoelectron spectroscopy can provide extraordinarily detailed information on the properties of molecules and are in widespread use in the physical and chemical sciences. Applications extend beyond spectroscopy into important areas such as chemical dynamics, kinetics and atmospheric chemistry. This book provides the reader with a firm grounding of the basic principles and experimental techniques employed. The extensive use of case studies effectively illustrates how spectra are assigned and how information can be extracted, communicating the matter in a compelling and instructive manner. Topics covered include laser-induced fluorescence, resonance-enhanced multiphoton ionisation, cavity ringdown and ZEKE spectroscopy. The book is for advanced undergraduate and graduate students taking courses in spectroscopy and will also be of use to anyone encountering electronic and/or photoelectron spectroscopy during their research.

Preface

List of journal abbreviations

xiii

Part I Foundations of electronic and photoelectron spectroscopy

(64)

1 Introduction

(4)

1.1 The basics

(2)

1.2 Information obtained from electronic and photoelectron spectra

(2)

2 Electronic structure

(5)

2.1 Orbitals: quantum mechanical background

(4)

References

(1)

3 Angular momentum in spectroscopy

(3)

4 Classification of electronic states

(9)

4.1 Atoms

(2)

4.2 Molecules

(6)

References

(1)

5 Molecular vibrations

(16)

5.1 Diatomic molecules

(7)

5.2 Polyatomic molecules

(8)

References

(1)

6 Molecular rotations

(11)

6.1 Diatomic molecules

(3)

6.2 Polyatomic molecules

(8)

7 Transition probabilities

(14)

7.1 Transition moments

(5)

7.2 Factorization of the transition moment

(8)

References

(1)

Part II Experimental techniques

(46)

8 The sample

(8)

8.1 Thermal sources

(1)

8.2 Supersonic jets

(4)

8.3 Matrix isolation

(2)

References

(1)

9 Broadening of spectroscopic lines

(3)

9.1 Natural broadening

(1)

9.2 Doppler broadening

(1)

9.3 Pressure broadening

(1)

10 Lasers

(9)

10.1 Properties

(1)

10.2 Basic principles

(2)

10.3 Ion lasers

(1)

10.4 Nd:YAG laser

(1)

10.5 Excimer laser

(1)

10.6 Dye lasers

(2)

10.7 Titanium:sapphire laser

(1)

10.8 Optical parametric oscillators

(1)

References

(1)

11 Optical spectroscopy

(15)

11.1 Conventional absorption/emission spectroscopy

(2)

11.2 Laser-induced fluorescence (LIF) spectroscopy

(3)

11.3 Cavity ringdown (CRD) laser absorption spectroscopy

(2)

11.4 Resonance-enhanced multiphoton ionization (REMPI) spectroscopy

(2)

11.5 Double-resonance spectroscopy

(1)

11.6 Fourier transform (FT) spectroscopy

(4)

References

101

(1)

12 Photoelectron spectroscopy

102

(11)

12.1 Conventional ultraviolet photoelectron spectroscopy

102

(3)

12.2 Synchrotron radiation in photoelectron spectroscopy

105

(1)

12.3 Negative ion photoelectron spectroscopy

105

(2)

12.4 Penning ionization electron spectroscopy

107

(1)

12.5 Zero electron kinetic energy (ZEKE) spectroscopy

107

(3)

12.6 ZEKE-PFI spectroscopy

110

(1)

Reference

110

(1)

Further reading

110

(1)

Part III Case Studies

111

(2)

13 Ultraviolet photoelectron spectrum of CO

113

(7)

13.1 Electronic structures of CO and CO+

113

(2)

13.2 First photoelectron band system

115

(1)

13.3 Second photoelectron band system

115

(1)

13.4 Third photoelectron band system

116

(1)

13.5 Adiabatic and vertical ionization energies

116

(1)

13.6 Intensities of photoelectron band systems

117

(1)

13.7 Determining bond lengths from Franck-Condon factor calculations

118

(1)

References

119

(1)

14 Photoelectron spectra of C02, OCS, and CS2 in a molecular beam

120

(9)

14.1 First photoelectron band system

123

(2)

14.2 Second photoelectron band system

125

(1)

14.3 Third and fourth photoelectron band systems

126

(1)

14.4 Electronic structures: constructing an MO diagram from photoelectron spectra

126

(2)

References

128

(1)

15 Photoelectron spectrum of NO-/2

129

(9)

15.1 The experiment

129

(1)

15.2 Vibrational structure

130

(2)

15.3 Vibrational constants

132

(1)

15.4 Structure determination

132

(2)

15.5 Electron affinity and thermodynamic parameters

134

(1)

15.6 Electronic structure

134

(3)

References

137

(1)

16 Laser-induced fluorescence spectroscopy of C3: rotational structure in the 300 nm system

138

(6)

16.1 Electronic structure and selection rules

138

(3)

16.2 Assignment and analysis of the rotational structure

141

(2)

16.3 Band head formation

143

(1)

References

143

(1)

17 Photoionization spectrum of diphenylamine: an unusual illustration of the Franck-Condon principle

144

(6)

References

149

(1)

18 Vibrational structure in the electronic spectrum of 1,4-benzodioxan: assignment of low frequency modes

150

(7)

18.1 Ab initio calculations

152

(1)

18.2 Assigning the spectra

152

(4)

References

156

(1)

19 Vibrationally resolved ultraviolet spectroscopy of propynal

157

(8)

19.1 Electronic states

159

(1)

19.2 Assigning the vibrational structure

159

(2)

19.3 LIF spectroscopy of jet-cooled propynal

161

(3)

References

164

(1)

20 Rotationally resolved laser excitation spectrum of propynal

165

(6)

20.1 Assigning the rotational structure

165

(2)

20.2 Perpendicular versus parallel character

167

(1)

20.3 Rotational constants

168

(1)

20.4 Effects of asymmetry

168

(2)

References

170

(1)

21 ZEKE spectroscopy of AI(H20) and Al(D20)

171

(9)

21.1 Experimental details

172

(1)

21.2 Assignment of the vibrationally resolved spectrum

172

(3)

21.3 Dissociation energies

175

(2)

21.4 Rotational structure

177

(1)

21.5 Bonding in Al(H20)

178

(1)

References

179

(1)

22 Rotationally resolved electronic spectroscopy of the NO free radical

180

(7)

References

186

(1)

23 Vibrationally resolved spectroscopy of Mg+-rare gas complexes

187

(10)

23.1 Experimental details

188

(1)

23.2 Preliminaries: electronic states

189

(1)

23.3 Photodissociation spectra

190

(1)

23.4 Spin-orbit coupling

190

(3)

23.5 Vibrational assignment

193

(1)

23.6 Vibrational frequencies

194

(1)

23.7 Dissociation energies

195

(1)

23.8 B-X system

196

(1)

References

196

(1)

24 Rotationally resolved spectroscopy of Mg+-rare gas complexes

197

(8)

24.1 X²Σ+ state

197

(2)

24.2 A²Π state

199

(1)

24.3 Transition energies and selection rules

200

(1)

24.4 Photodissociation spectra of Mg+-Ne and Mg+-Ar

201

(3)

References

204

(1)

25 Vibronic coupling in benzene

205

(3)

25.1 The Herzberg-Teller effect

208

(2)

References

209

(1)

26 REMPI spectroscopy of chlorobenzene

210

(6)

26.1 Experimental details and spectrum

211

(1)

26.2 Assignment

212

(3)

References

215

(1)

27 Spectroscopy of the chlorobenzene cation

216

(7)

27.1 The X²B¹ state

216

(5)

27.2 The B state

221

(1)

References

222

(1)

28 Cavity ringdown spectroscopy of the α¹Δ[-X³Σ-/g transition in O2 223

28.1 Experimental

223

(2)

28.2 Electronic states of O2

225

(1)

28.3 Rotational energy levels

226

(1)

28.4 Nuclear spin statistics

227

(1)

28.5 Spectrum assignment

228

(1)

28.6 Why is this strongly forbidden transition observed?

229

(1)

References

229

(1)

Appendix A Units in spectroscopy

230

(2)

A.1 Some fundamental constants and useful unit conversions

231

(1)

Appendix B Electronic structure calculations

232

(11)

B.1 Preliminaries

232

(2)

B.2 Hartree-Fock method

234

(3)

B.3 Semiempirical methods

237

(1)

B.4 Beyond the Hartree-Fock method: allowing for electron correlation

238

(1)

B.5 Density functional theory (DFT)

239

(1)

B.6 Software packages

240

(1)

B.7 Calculation of molecular properties

240

(2)

References

242

(1)

Further reading

242

(1)

Appendix C Coupling of angular momenta: electronic states

243

(6)

C.1 Coupling in the general case: the basics

244

(1)

C.2 Coupling of angular momenta in atoms

244

(2)

C.3 Coupling of electronic angular momenta in linear molecules

246

(2)

C.4 Non-linear molecules

248

(1)

Further reading

248

(1)

Appendix D The principles of point group symmetry and group theory

249

(17)

D.1 Symmetry elements and operations

249

(2)

D.2 Point groups

251

(1)

D.3 Classes and multiplication tables

252

(2)

D.4 The matrix representation of symmetry operations

254

(2)

D.5 Character tables

256

(1)

D.6 Reducible representations, direct products, and direct product tables

257

(2)

D.7 Cyclic and linear groups

259

(2)

D.8 Symmetrized and antisymmetrized products

261

(1)

Further reading

261

(1)

Selected character tables

262

(4)

Appendix E More on electronic configurations and electronic states: degenerate orbitals and the Pauli principle

266

(3)

E.1 Atoms

266

(2)

E.2 Molecules

268

(1)

Appendix F Nuclear spin statistics

269

(3)

E 1 Fermionic nuclei

270

(1)

F.2 Bosonic nuclei

270

(2)

Appendix G Coupling of angular momenta: Hund's coupling cases

272

(5)

G.1 Hund's case (a)

272

(2)

G.2 Hund's case (b)

274

(2)

G.3 Other Hund's coupling cases

276

(1)

Further reading

276

(1)

Appendix H Computational simulation and analysis of rotational structure

277

(5)

H.1 Calculating rotational energy levels

277

(2)

H.2 Calculating transition intensities

279

(1)

H.3 Determining spectroscopic constants

279

(1)

References

280

(1)

Further reading

281

(1)

Index

282

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Electronic and Photoelectron Spectroscopy: Fundamentals and Case Studies

Summary

Table of Contents

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