Contributors ................................................... ix
Preface ........................................................ xv
Abbreviations and Acronyms ................................... xvii
Molecular Quantum Mechanics and Molecular Spectra,
Molecular Symmetry, and Interaction of Matter with Radiation .... 1
Frédéric Merkt and Martin Quack Fundamentals of Rotational
Spectroscopy ................................................... 57
Alfred Bauder
Fundamentals of Rotation-Vibration Spectra .................... 117
Sieghard Albert, Karen Keppler Albert, Hans Hollenstein,
Carine Manca Tanner and Martin Quack
Fundamentals of Electronic Spectroscopy ....................... 175
Hans Jakob Warner and Frédéric Merkt
Conventions, Symbols, Quantities, Units and Constants for
High-resolution Molecular Spectroscopy ........................ 263
Jürgen Stohner and Martin Quack
Analytic Derivative Methods in Molecular Electronic
Structure Theory: A New Dimension to Quantum Chemistry and
its Applications to Spectroscopy .............................. 325
Yukio Yamaguchi and Henry F. Schaefer III
Ab Initio Theory for Accurate Spectroscopic Constants and
Molecular Properties .......................................... 363
David P. Tew, Wim Klopper, Rafal A. Bachorz and
Christof Hättig
Prediction of Vibrational Spectra from Ab Initio Theory ....... 389
Jürgen Breidung and Walter Thiel
Relativistic Electronic Structure Theory for Molecular
Spectroscopy .................................................. 405
Remigius Mastalerz and Markus Reiher
Ab Initio Calculations for Rydberg States ..................... 443
Martin Jungen
Elements of Quantum Defect Theory ............................. 471
Christian Jungen
Global Analytical Potential Energy Surfaces for High-
resolution Molecular Spectroscopy and Reaction Dynamics ....... 511
Roberto Marquardt and Martin Quack
High Accuracy Rotation-Vibration Calculations on Small
Molecules ..................................................... 551
Jonathan Tennyson
Using Iterative Methods to Compute Vibrational Spectra ........ 573
Tucker Carrington Jr.
Indeterminacies of Fitting Parameters in Molecular
Spectroscopy .................................................. 587
James K.G. Watson
Group Theory for High-resolution Spectroscopy of Nonrigid
Molecules ..................................................... 607
Melanie Schnell
Orders of Magnitude and Symmetry in Molecular Spectroscopy .... 633
Takeshi Oka
Fundamental Symmetries and Symmetry Violations from High-
resolution Spectroscopy ....................................... 659
Martin Quack
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