Publications from the Southampton PES Group 1995 to the present.

1

Resonance enhanced multiphoton ionization spectroscopy of the NF molecule: 1,3F3d and 4d Rydberg States
S.A. Boggis, J.M. Dyke, T. Kezthelyi and R. Richter
J. Chem. Phys. 102 , 1995, 1515-1527

2

Primary Products of the Reactions of Fluorine Atoms with CH3OH, CH3SH and CH3OCH3 studied with u.v. photoelectron spectroscopy
J.M. Dyke, J. Baker, A.R. Ellis and A. Morris
J. Elect. Spec Rel Phen 73, 1995, 125-138

3

A Chemielectron Study of Associative Ionization Reactions in Hydrocarbon Flames
T.G. Wright, A.M. Shaw and J.M. Dyke
J. Phys. Chem. 991, 1995, 14207-14216

4

The Use of u.v.p.e.s. to Monitor Production of Excited States of Atomic Lead from the Pb(3Po) + O2(a1Dg) Reaction
D. Haggerston, J.M. Dyke and A. Morris
Chemical Physics, 196, 1995, 353-361

5

A Study of the Reactions of Molecular Fluorine with CH3SCH3 and CH3SSCH3: First observation of the HFCS molecule.
J. Baker, V.A. Butcher, J.M. Dyke and E.PF. Lee
J.Phys.Chem. 99, 1995, 10147-10158

6

Studies of Reactive Intermediates with Synchrotron Radiation: SO(X3S-)
J.M. Dyke, D. Haggerston, A. Morris, S. Stranges, J.B. West and A.E. Wright.
J.Elect. Spec. Rel. Phen. 76, 1995, 165-170

7

Studies of the Bridge-bonded Species B2H6, Ga2H6 and BGaH6 with u.v. Photoelectron Spectroscopy.
L. Andrews, D. Haggerston, P. Souter, A.J. Downs and J.M. Dyke.
J. Phys Chem 100, 1996, 2998-3004

8

An Investigation of the Reaction of O with CH2F2 with Ab Initio Molecular Orbital Calculations
E.P.F. Lee and J.M. Dyke
Molecular Physics 88, 1996, 143-160

9

A Study of the SO Molecule with Photoelectron Spectroscopy using Synchrotron Radiation
J.M. Dyke, D. Haggerston, A. Morris, S. Stranges, J.B. West, T.G. Wright and A.E. Wright
J. Chem Phys 106, 1997, 821-830

10

A Study of the Transition Metal Tetrafluorides (TiF4, ZrF4, HfF4) using High Temperature Ultraviolet Photoelectron Spectroscopy
J.M. Dyke, D. Haggerston, A.E. Wright and A. Morris
J. Elect Spec Rel Phen 85, 1997, 23-33

11

Resonance-Enhanced Multiphoton Spectroscopy of KrNO via theà state
A.M. Bush, J.M. Dyke, P. Mack, D.M. Smith and T.G. Wright
J. Chem Phys 105, 1996, 9804-9811

12

A Study of the CH3CHOH radical with ultraviolet photoelectron spectroscopy
J.M. Dyke, A.P. Groves, E.P.F. Lee and M.H. Zamanpour
J. Phys Chem 101, 1997, 373-376

13

Calculated Thermodynamic Values of Reactions involving NO2+.X complexes (where X = H2O, N2 and CO2)
A.M. Bush, J.M. Dyke and T.G. Wright
J. Chem Phys 106, 1997, 6031-6038

14

Calculated Thermodynamic Values of Reactions involving NO+.X complexes (where X = H2O, N2 and CO2)
P. Mack, J.M. Dyke and T.G. Wright
Chemical Physics 218, 1997, 243-256

15

A Study of the Thermal Decomposition of 2-Azidoacetic Acid by Photoelectron and Matrix Isolation Infrared Spectroscopy
J.M. Dyke, A.P. Groves. A. Morris, J.S. Ogden, A.A. Dias, A.M.S. Oliveira, M.L. Costa, M.T. Barros, M.H. Cabral and A.M.C. Moutinho
J.A.C.S. 119, 1997, 6883-6887

16

Chemiionization reactions of Mg, Ca, Sr and Ba with O2(X3S-g), O2(a1Dg) and O(3P)
J.M. Dyke, A.M. Shaw and T. Veszpremi.
J.C.S. Faraday Trans 93, 1997, 2631-2636

17

The Ã2S+ State of ArNO Studied using Resonance-Enhanced Multiphoton and Zero Kinetic Energy Pulsed-Field Ionization Spectroscopy
A.M. Bush, J.M. Dyke, P. Mack, D.M. Smith and T.G. Wright
J. Chem Phys 108, 1998, 406-415

18

A Divide and Conquer Implementation of the Discrete Variational DFT Method for Large Molecular and Solid Systems.
O. Warschkow, D.E. Ellis and J.M. Dyke
J. Computational Physics 143, 1998, 1-20

19

Production of Rare Gas Ions in the Resonance-Enhanced Multiphoton Ionization Spectroscopy of Rg.NO
A.M. Bush, J.M. Dyke, P. Mack, D.M. Smith and T.G. Wright
Chemical Physics 223, 1997, 239-249

20

The F state of the Aluminium Dimer
J.M. Dyke and T.G. Wright
J. Chem Phys 107, 1997, 8204-8205

21

HeI Photoelectron Spectra of PH2 and PF2: Comparison between simulation and experimental
F.T. Chau, J.M. Dyke, E.P.F. Lee, A. Ridha and D.C. Wang
Chemical Physics 224, 1997, 157-173

22

Rotating Samples in FT-Raman Spectrometers
A.T.G. De Paepe, J.M. Dyke, P.J. Hendra and F.W. Langkilde
Spectrochimica Acta A53, 1997, 2261-2266

23

The use of reference materials in quantitative analysis based on FT-Raman Spectroscopy
A.T.G. De Paepe, J.M. Dyke, P.J. Hendra and F.W. Langkilde
Spectrochimica Acta A53, 1997, 2267-2273

24

The Investigation of Polymerisation Reactions in situ using FT-Raman Spectroscopy
A. Brookes, J.M. Dyke, P.J. Hendra and A. Strawn
Spectrochimica Acta A53, 1997, 2303-2313

25

The FT-Raman Spectroscopic Study of Polymers at Temperatures in Excess of 200°C
A. Brookes, J.M. Dyke, P.J. Hendra and A. Strawn
Spectrochimica Acta A53, 1997, 2313-2322

26

Ã-X transition of Rg.NO complexes (Rg = rare gas) observed using resonance-enhanced multiphoton ionization (REMPI) spectroscopy: XeNO
P. Mack, J.M. Dyke and T.G. Wright
J.C.S. Faraday Trans 94, 1998, 629-634

27

Preliminary Report of the observation of the Ã2S - X2P transition in N2.NO
P. Mack, J.M. Dyke, D.M. Smith and T.G. Wright
Chemical Physics Letters 284, 1998, 423-428

28

The X2P and Ã2S+ states of FCN+ and ClCN+: ab initio calculations and simulation of the HeI photoelectron spectra of FCN and ClCN
D.C. Wang, F.T. Chau, E.P.F. Lee, A.K.M. Leung and J.M. Dyke
Molecular Physics 93, 1998, 995-1005

29

A Study of the CS molecule with photoelectron spectroscopy using synchrotron radiation
J.M. Dyke, S.D. Gamblin, D. Haggerston, A. Morris, S. Stranges, J.B. West, T.G. Wright and A.E. Wright
J. Chem Phys 108, 1998, 6258-6265

30

A study of O2(a1Dg) with photoelectron spectroscopy using synchrotron radiation
J.D. Barr, A. De Fanis, J.M. Dyke, S.D. Gamblin, A. Morris, S. Stranges, J.B. West, T.G. Wright and A.E. Wright
J. Chem Phys 109, 1998, 2737-2747

31

The C-X transition in ArNO, KrNO and XeNO studied using resonance-enhanced multiphoton ionization spectroscopy
P. Mack, J.M. Dyke, D.M. Smith, T.G. Wright and H. Meyer
J. Chem Phys 109, 1998, 4361-4366

32

Study of the OH+ CH2F2 reaction by Selected Ion Flow Tube Experiments and ab initio calculations
E.P.F. Lee, J.M. Dyke and C.A. Mayhew
J. Phys Chem A102, 1998, 8349-8354

33

Study of the OH and OD radicals with photoelectron spectroscopy using synchrotron radiation
J.D. Barr, A. De Fanis, J.M. Dyke, S.D. Gamblin, N. Hooper, A. Morris, S. Stranges, J.B. West and T.G. Wright
J. Chem Phys 110, 1999, 345-354

34

Photoelectron Spectroscopy of Reactive Intermediates
J.M. Dyke, S.D. Gamblin, A. Morris, J.B. West and T.G. Wright
(American Institute of Physics, New York, 1998)
Resonance Inoization Spectroscopy 1998, 81-88

35

A photoelectron spectrometer for studying reactive intermediates using synchrotron radiation
J.M. Dyke, S.D. Gamblin, A. Morris, T.G. Wright, A.E. Wright and J.B. West
J. Electron Spec Rel Phen 97, 1998, 5-14

36

A study of the BaO + H chemi ionisation reaction
J.M. Dyke and A.M. Shaw
J. Electron Spectroscopy Rel Phen 97, 1998, 23-32

37

Franck-Condon analysis of photoelectron spectra and electronic spectra of small molecules
F.T. Chau, J.M. Dyke, E.P.F. Lee and D.C. Wang
J. Electron Spectroscopy Rel Phen 97, 1998, 33-47

38

Theoretical study of the HeI photoelectron spectra of HBS and FBS
E.P.F. Lee, D.C. Wang, F.T. Chau, J.M. Dyke and X. Song
J. Electron Spectroscopy Rel Phen 97, 1998, 49-58

39

Electronic and photoelectron spectroscopy of Rg. NO (Rg = rare gas), NO.N2 and NO.CH4 molecular complexes
J.D. Barr, J.M. Dyke, P. Mack, D.M. Smith and T.G. Wright
J. Electron Spectroscopy Rel Phen 97, 1998, 159-170

40

Safe handling of corrosive chemicals in a vacuum environment
A. Morris and J.M. Dyke
Vacuum, 53, 1999, 339-345

41

Photoelectron spectroscopy of short-lived molecules using synchrotron radiation.
J.B. West, J.M. Dyke, A. Morris, T.G. Wright and S.D. Gamblin
J. Phys. B, 32, 1999, 2763-2782

42

Resonance enhanced multiphoton ionization spectroscopy of the NCl molecule: 1S Rydberg states studied by 2-photon excitation from the a1D state
S.A. Boggis, J.M. Dyke, M. Tabrizchi and R. Richter
Molecular Physics, 97, 1999, 81-92

43

1A, ã3B1 and Ã1B1 States of SiCl2: Ab initio calculations and simulation of Emission Spectra
F.T. Chau, D.C. Wang, E.P.F. Lee, J.M. Dyke and D.K. Mok.
J. Phys. Chem., A103, 1999, 4925-4932

44

A Study of the Thermal Decomposition of Azidoacetone by Photoelectron and Matrix Isolation Spectroscopy.
J.M. Dyke, A.P. Groves, A. Morris, J.S. Ogden, M.I. Catarino, A.A. Dias, A.M.S. Oliveira, M.L. Costa, M.T. Barros, M.H. Cabral and A.M.C. Moutinho.
J. Phys. Chem.,A103, 1999, 8239-8245

45

Angle Resolved Photoelectron Spectroscopy of O2(a1Dg) with Synchrotron Radiation.
L. Beeching, A. De Fanis, J.M. Dyke, S.D. Gamblin, N. Hooper, A. Morris and J.B. West.
J. Chem. Phys., 112,2000, 1707-1712

46

A Study of the BrO and BrO2 Radicals with Vacuum Ultraviolet Photoelectron Spectroscopy.
J.M. Dyke, S.D. Gamblin, N. Hooper, E.P.F. Lee, A. Morris, D.K.W. Mok and F.T. Chau.
J. Chem. Phys., 112, 2000, 6262-6274

47

Ab Initio Molecular Orbital Calculations on NO+(H2O)n Cluster Ions.
I. Minimum-Energy Structures and Possible Routes to Nitrous Acid Formation.
E. Hamman, E.P.F. Lee and J.M. Dyke
J. Phys. Chem. A.,104, 2000, 4571-4580

48

A Density Functional Study of Thorium Tetrahalides.
L. Gagliardi, C.K. Skylaris, A. Willetts, J.M. Dyke and V. Barone
Phys. Chem. Chem. Phys., 2, 2000, 3111-3114

49

The 2B1, A &tilde2B2, 2A1 and 2A2 States of Cl2O+:ab initio Calculations and Simulations of the HeI photoelectron spectrum.
D.C. Wang, E.P.F. Lee, F.T. Chau, D.K.W. Mok and J.M. Dyke
J. Phys. Chem. A, 104, 2000, 4936-4942

50

Photoelectron spectroscopy of reactive intermediates using synchrotron radiation
J.D.Barr, L. Beeching, A..De Fanis, J.M. Dyke,S.D. Gamblin, N. Hooper, A.Morris, S.Stranges, J.B.West, A.E.Wright, and T.G.Wright
J.Elec.Spec. Rel. Phen.,108, 2000, 47-61

51

Simulation of photoelectron and electronic spectra of small molecules
F.T.Chau, E.P.F.Lee, D.K.W.Mok, D.C.Wang, and J.M.Dyke
J.Elec Spec Rel Phen., 108, 2000, 75-88

52

The Lowest Singlet-Triplet Gap of CX2, X=Cl, Br and I.
E.P.F.Lee, J.M.Dyke and T.G.Wright
Chem Phys Letts, 326, 2000, 143-150

53

A New Method of Calculation of Franck-Condon Factors which includes allowance for anharmonicity and the Duschinsky effect:
Simulation of the He(I) photoelectron spectrum of ClO2
D.K.W.Mok, E.P.F.Lee, F.T.Chau, D.C.Wang and J.M.Dyke
J.Chem Phys 113, 2000, 5791-5803

54

.An ab initio study of the low-lying doublet states of linear and T-shaped GaN2
E.P.F.Lee and J.M.Dyke
J.Phys Chem A 104, 2000, 11810-11815

55

.Study of the electronic structure of the actinide tetrabromides ThBr4 and UBr4 using ultraviolet photoelectron spectroscopy and density functional calculations
L.J.Beeching, J.M.Dyke, A.Morris and J.S.Ogden
J.Chem Phys 114, 2001, 9832-9839

56

The X2B1,2B2 and 2A2 states of the oxygen difluoride cation (F2O+):
High-level ab initio calculations and simulation of the ultraviolet photoelectron spectrum of F2O.
D.C.Wang, F.T Chau, D.K.W.Mok, E.P.F.Lee, L.J.Beeching, J.S.Ogden and J.M.Dyke
J.Chem Phys 114, 2001,10682-10694

57

Ab initio calculations and spectral simulation of the A2A¢ ® X2A² emission of the HPCl radical
E.P.F.Lee,D.K.W.Mok.J.M.Dyke and F.T.Chau
Chem Phys Letts 340, 2001, 348-355

58

Ab initio Molecular Orbital Calculations on NO+(H2O)n Cluster Ions. 2. Thermodynamic Values for Stepwise Hydration and Nitrous Acid Formation
E.Hammam, E.P.F.Lee and J.M.Dyke
J.Phys Chem A 105, 2001, 5528-5534

59

A photoelectron spectroscopic study of the second ionisation of the CF(X2P ) radical
J.M.Dyke, N.Hooper and A.Morris
J.Elec Spec Rel Phen 119, 2001,49-56

60

Ab Initio Calculations on the A1P and X1S States of AlNC and Simulation of the AlNC A1P ® X1S Emission Spectra
D.K.W.Mok, E.P.F.Lee, F.T.Chau and J.M.Dyke
J.Comput Chem 22, 2001 ,1896-1906

61

An Ab Initio study of RbO, CsO and FrO (X2S +,A2P ) and their cations(X3S -,A3P )
E.P.F.Lee, J.Lozeille, P.Soldan, S.E.Daire, J.M.Dyke and T.G.Wright
Phys Chem Chem Phys 3, 2001, 4863-4869

62

On the Electronic Structure of the UO2 Molecule
L.Gagliardi, B.O.Roos, P.A.Malmqvist and J.M.Dyke
J.Phys Chem A 105, 2001, 10602-10606

63

Ab Initio Calculations on the (1)2D Excited State and Low-lying Quartet States of GaN2: Simulation of its LIF Spectrum
E.P.F.Lee and J.M.Dyke
J.Phys Chem A 105, 2001, 9533-9542

64

Simulation of the A1B1 ® X1A1 CF2 single vibronic level emissions: including anharmonic and Duschinsky effects
F.T.Chau, J.M.Dyke, E.P.F.Lee and D.K.W.Mok
J.Chem Phys 115, 2001,5816--5822

65

Reactions of hydrated ions with methanol and formic acid
O.P. Balaj, E.P.F. Lee, I. Balteanu, B.S. Fox, M.K. Beyer, J.M. Dyke and V.E. Bondybey
Int. J. Mass Spec. 220, 2002, 331-341

66

A Study of the Thermal Decomposition of 2-Azidoethanol and 2-Azidoethylacetate by Ultraviolet PES and Matrix Isolation Spectroscopy
N. Hooper, L.J. Beeching, J.M. Dyke, A. Morris, J.S. Ogden, A.A. Dias, M.L. Costa, M.T. Barros, M.H. Cabral and A.M.C. Moutinho
J. Phys. Chem. A106, 2002, 9968-9975

67

Ab Initio Calculations on Al2N4 and AlNn (n =4 to 7) Potential Precursors of High Energy Density Materials
E.P.F. Lee, J.M. Dyke and R.P. Claridge
J. Phys. Chem. A 106, 2002, 8680-8675

68

Ab Initio calculations on PO2 and anharmonic Franck-Condon simulations of its single vibrational level emission spectra.
E.P.F. Lee, D.K.W. Mok, J.M. Dyke and F.T. Chau
J. Phys. Chem. A 106, 2002, 10130-10138

69

Franck-Condon simulations of photoelectron bands of Cl2O which include anharmonicity
F.T.Chau, J.M.Dyke, E.P.F.Lee and D.K.W.Mok
J. Chem. Phys. 118, 2003, 4025-4036

70

Generation and high resolution photoelectron spectroscopy of small organic radicals in cold supersonic expansions
S. Willitsch, J.M. Dyke and F. Merkt
Helv. Chim. Acta 86, 2003 , 1152-1166

71

Photoelectron Spectroscopy of Atomic oxygen using the Elettra Synchrotron source
L.J. Beeching, A.A. Dias, J.B. West, N. Zema and L. Zuin
Molecular Physics 101, 2003, 575-582