Content: Roles played by metastable states in chemistry / Jack Simons --
Direct variational methods for complex resonance energies / C. William McCurdy --
Complex energy quantization for molecular systems / R. Lefebvre --
Approximate quantum approaches to the calculation of resonances in reactive and nonreactive scattering / Joel M. Bowman, Ki Tung Lee, Hubert Romanowski, and Lawrence B. Harding --
Resonances in electron-molecule scattering and photoionization / B.I. Schneider and L.A. Collins --
Dynamics of molecular photoionization processes / D.L. Lynch, V. McKoy, and R.R. Lucchese --
Molecular photoionization resonances : a theoretical chemist's perspective / P.W. Langhoff --
Shape resonances in molecular fields / J.L. Dehmer --
Temporary negative ion states in hydrocarbons and their derivatives / K.D. Jordan and P.D. Burrow --
Negative ion states of three- and four-membered ring hydrocarbons studied by electron transmission spectroscopy / Allison E. Howard and Stuart W. Staley --
Anion resonance states of organometallic molecules / Judith C. Giordan, John H. Moore, and John A. Tossell --
Vibrational-librational excitation and shape resonances in electron scattering from condensed N₂, CO, O₂, and NO / L. Sanche and M. Michaud --
Vibrational predissociation of small van der Waals molecules / Robert J. Le Roy --
Complex-coordinate coupled-channel methods for predissociating resonances in van der Waals molecules / Shih-I Chu --
Vibrationally excited states of polyatomic van der Waals molecules : lifetimes and decay mechanisms / W. Ronald Gentry --
Photodissociation of van der Waals molecules : do angular momentum constraints determine decay rates? / M.P. Casassa, Colin M. Western, and Kenneth C. Janda --
Classical, semiclassical, and quantum dynamics of long-lived highly excited vibrational states of triatoms / R.M. Hedges, Jr., R.T. Skodje, F. Borondo, and W.P. Reinhardt --
The intramolecular dynamics of highly excited carbonyl sulfide (OCS) / Michael J. Davis and Albert F. Wagner --
Vibrationally bonded molecules : the road from resonances to a new type of chemical bond / Joachim Römelt and Eli Pollak --
Bimolecular reactive collisions : adiabatic and nonadiabatic methods for energies, lifetimes, and branching probabilities / Bruce C. Garrett, David W. Schwenke, Rex T. Skodje, Devarajan Thirumalai, Todd C. Thompson, and Donald G. Truhlar --
Atom-diatom resonances within a many-body approach to reactive scattering / David A. Micha and Zeki C. Kuruoglu --
Resonances in the collisional excitation of carbon monoxide by fast hydrogen atoms / Lynn C. Geiger, George C. Schatz, and Bruce C. Garrett --
Resonant quasi-periodic and periodic orbits for the three-dimensional reaction of fluorine atoms with hydrogen molecules / C.C. Marston and Robert E. Wyatt --
Resonance phenomena in quantal reactive infinite-order sudden calculations / Z.H. Zhang, N. Abusalbi, M. Baer, D.J. Kouri, and J. Jellinek --
Dynamic resonances in the reaction of fluorine atoms with hydrogen molecules / D.M. Neumark, A.M. Wodtke, G.N. Robinson, C.C. Hayden, and Y.T. Lee --
Reactive resonances and angular distributions in the rotating linear model / Edward F. Hayes and Robert B. Walker.
Author(s): Donald G. Truhlar (Eds.)
Series: ACS Symposium Series 263
Publisher: American Chemical Society
Year: 1984
Language: English
Pages: 513
City: Washington, D.C
Title Page......Page 1
Half Title Page......Page 3
Copyright......Page 4
ACS Symposium Series......Page 5
FOREWORD......Page 6
PdftkEmptyString......Page 0
PREFACE......Page 7
1 Roles Played by Metastable States in Chemistry......Page 10
Metastable states as they occur in collisions and half collisions.......Page 11
Examples of Orbiting and Target-Excited Resonances......Page 13
A Novel Class of Target-Excited Resonance......Page 19
Literature Cited......Page 22
2 Direct Variational Methods for Complex Resonance Energies......Page 24
Complex Variational Principles for Resonances......Page 25
Specific Approaches in Direct Variational Resonance Calculations......Page 27
Some Open Questions, both Formal and Practical......Page 37
Literature Cited......Page 39
3 Complex Energy Quantization for Molecular Systems......Page 42
Coupled Channel Approach to the Determination of Resonances......Page 43
Propagation along a Mixed Path......Page 45
Complex Adiabatic Paths......Page 47
Literature cited......Page 48
4 Approximate Quantum Approaches to the Calculation of Resonances in Reactive and Nonreactive Scattering......Page 50
Model differential cross sections for H+H2(v=0)......Page 51
Distorted wave Born and complex coordinate resonances for a model van der Waals system.......Page 58
Resonances in the HCO system using an ab initio potential......Page 59
Literature Cited......Page 68
5 Resonances in Electron-Molecule Scattering and Photoionization......Page 70
Theoretical Methods......Page 71
Applications......Page 81
Conclusion......Page 89
Literature Cited......Page 92
6 Dynamics of Molecular Photoionization Processes......Page 94
Theoretical Developments......Page 95
Solution of Equations......Page 98
Applications......Page 100
Concluding Remarks......Page 112
Literature Cited......Page 116
7 Molecular Photoionization Resonances A Theoretical Chemist's Perspective......Page 118
Experimental and Theoretical Considerations......Page 120
Molecular Photoionization Resonances......Page 125
Final Remarks......Page 139
Literature Cited......Page 141
8 Shape Resonances in Molecular Fields......Page 144
A Dramatic Example Of Shape Resonant Behavior......Page 146
Basic Properties......Page 147
Shape-Resonance-Induced Non-Franck-Condon Effects......Page 156
Connections Between Shape Resonances In Electron-Molecule Scattering And In Molecular Photoionization And Related Connections......Page 160
Progress And Prospects......Page 162
Literature Cited......Page 165
9 Temporary Negative Ion States in Hydrocarbons and Their Derivatives......Page 169
Electron Transmission Spectroscopy (ETS)......Page 170
Resonance Characteristics......Page 171
Ethylene, Butadiene, and Hexatriene......Page 173
Nonconjugated Dienes......Page 177
Shape and Core-excited Resonances in Benzene......Page 178
Resonances Associated with σ* Orbitals......Page 180
Conclusions......Page 182
Literature Cited......Page 184
10 Negative Ion States of Three- and Four-Membered Ring Hydrocarbons Studied by Electron Transmission Spectroscopy......Page 187
The π* (2A2) States of the Temporary Negative Ions of Cyclopropene and Cyclobutene.......Page 188
σ* Resonances in Three- and Four-Membered Rings......Page 192
Literature Cited......Page 196
11 Anion Resonance States of Organometallic Molecules......Page 197
Experiment and Theory......Page 198
Metallocenes......Page 199
Transition Metal Hexacarbonyls......Page 203
Main-Group Compounds......Page 207
Acknowledgments......Page 212
Literature cited......Page 213
12 Vibrational-Librational Excitation and Shape Resonances In Electron Scattering from Condensed N2, CO, O2, and NO......Page 214
Experiment......Page 215
Theory......Page 216
Electron energy loss spectra......Page 219
Excitation functions:......Page 225
Conclusions......Page 229
Literature Cited......Page 230
13 Vibrational Predissociation of Small van der Waals Molecules......Page 232
Resonances and Predissociation of Van der Waals Molecules......Page 233
Calculating Resonance Energies and Widths......Page 236
Atom-Diatom Potential Energy Surfaces......Page 240
Molecular Hydrogen-Inert Gas Potential Energy Surfaces......Page 243
Predissociation By Internal Rotation: Vibrational Predissociation With Δv=0......Page 248
Predictions, Comparisons, and Implications Regarding Potentials.......Page 252
Vibrational Predissociation With Δv=-1......Page 255
LITERATURE CITED......Page 261
14 Complex-Coordinate Coupled-Channel Methods for Predissociating Resonances in van der Waals Molecules......Page 264
Complex Scaling Method for Numerical and Piecewise Potentials......Page 266
Complex-Coordinate Coupled-Channel Approach to Predissociation of Atom-Diatom Van Der Waals Complexes......Page 267
Rotational Predissociation of Ar-H2 and Ar-HD Van Der Waals Complexes......Page 273
Conclusion......Page 284
Literature Cited......Page 288
15 Vibrationally Excited States of Polyatomic van der Waals Molecules Lifetimes and Decay Mechanisms......Page 290
Linewidth/Lifetime Correlations with Structural and Dynamical Parameters......Page 295
Interpretations and Conjectures......Page 297
Literature Cited......Page 303
16 Photodissociation of van der Waals Molecules Do Angular Momentum Constraints Determine Decay Rates?......Page 305
Experimental Results......Page 307
Band Profiles......Page 309
van der Waals Interactions......Page 311
Photodissociation Dynamics......Page 314
Acknowledgments......Page 317
Literature Cited......Page 319
17 Classical, Semiclassical, and Quantum Dynamics of Long-Lived Highly Excited Vibrational States of Triatoms......Page 320
Quantum Dynamics of ABA Systems......Page 322
Adiabatic Generation of Semiclassical Resonance Eigenvalues......Page 328
Literature Cited......Page 332
Collinear Dynamics of OCS......Page 334
Exponential Separation in Collinear OCS......Page 335
Energy Relaxation in Planar OCS......Page 336
Individual Trajectory Dynamics in Planar OCS......Page 339
Constants of the Motion and Exponential Separation......Page 341
Dissociation of Planar OCS......Page 343
Acknowledgments......Page 345
Literature Cited......Page 346
19 Vibrationally Bonded Molecules The Road from Resonances to a New Type of Chemical Bond......Page 347
DIVAH model for collinear reactive scattering resonances......Page 349
Resonant Periodic Orbits......Page 358
Three-dimensional Treatment of Resonances and Vibrational Bonding......Page 361
Experimental Evidence for Vibrational Bonded Molecules......Page 364
Acknowledgments......Page 366
Literature Cited......Page 367
20 Bimolecular Reactive Collisions Adiabatic and Nonadiabatic Methods for Energies, Lifetimes, and Branching Probabilities......Page 369
Methods......Page 374
Numerical comparison of methods for collinear reactions.......Page 380
Resonances in three-dimensional atom-diatom reactions......Page 384
Concluding remarks.......Page 388
Literature Cited......Page 389
21 Atom-Diatom Resonances Within a Many-Body Approach to Reactive Scattering......Page 395
From Electrons and Nuclei to Interacting Atoms......Page 396
Dynamics of Nuclear Rearrangement......Page 399
Permutational Symmetry of Identical Nuclei......Page 401
Resonance Scattering......Page 402
Integral Equations for Rearrangement......Page 406
Calculation of H + H2 Resonances......Page 408
Literature Cited......Page 412
22 Resonances in the Collisional Excitation of Carbon Monoxide by Fast Hydrogen Atoms......Page 414
Theory......Page 416
Results......Page 419
Conclusion......Page 430
Literature Cited......Page 432
23 Resonant Quasi-periodic and Periodic Orbits For the Three-Dimensional Reaction of Fluorine Atoms with Hydrogen Molecules......Page 434
Numerical Methods for Locating Quasiperiodic and Periodic Orbits......Page 436
Semiclassical Quantization Using Arbitrary Trajectories......Page 438
Quasiperiodic Resonant Orbits......Page 440
Acknowledgments......Page 446
Literature Cited......Page 448
24 Resonance Phenomena in Quantal Reactive Infinite-Order Sudden Calculations......Page 450
Summary of Theory......Page 452
Comparison of FH2 and FD2......Page 454
Role of the Resonance in the F+H2 and F+D2 Angular Distributions......Page 466
Literature Cited......Page 468
25 Dynamic Resonances in the Reaction of Fluorine Atoms with Hydrogen Molecules......Page 471
Experimental......Page 473
Results and Analysis......Page 475
Discussion......Page 477
Literature Cited......Page 482
26 Reactive Resonances and Angular Distributions in the Rotating Linear Model......Page 484
The Bending-Corrected Rotating Linear Model......Page 485
Analysis of Resonances......Page 487
Resonance Effects On Quantum Deflection Functions......Page 489
Application to Angular Distributions......Page 490
Forward Peaked Angular Distributions......Page 495
Literature Cited......Page 502
Author Index......Page 505
A......Page 506
C......Page 507
E......Page 508
L......Page 509
P......Page 510
R......Page 511
S......Page 512
Z......Page 513
