Group Theory for High‐resolution Spectroscopy of Nonrigid Molecules

Schnell, Melanie

doi:10.1002/9780470749593.hrs073

Cited by 21 publications

(4 citation statements)

References 78 publications

(97 reference statements)

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“…1Y X X X Y jGjg, where jGj denotes the order of G (Longuet- Higgins, 1963, Quack, 1977, Bunker and Jensen, 1998, Mills and Quack, 2002, Quack, 2011, Schnell, 2011, Oka, 2011.…”

Section: Symmetry In Nuclear-motion Computationsmentioning

confidence: 99%

Exact Numerical Methods for Stationary-State-Based Quantum Dynamics of Complex Polyatomic Molecules

Császár

Fábri

Szidarovszky

2021

Molecular Spectroscopy and Quantum Dynamics

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The fourth age of quantum chemistry oers fully flexible, black-box-type protocols for the accurate and detailed study of nuclear motions, applicable equally well to semirigid, floppy, flexible, polytopic, fluxional, and quasistructural polyatomic molecular systems, including complexes and clusters. Several codes, based on advanced fourth-age protocols, have been developed for the variational (or variational-like) solution of the timeindependent nuclear-motion (rotational-vibrational) Schrödinger equation. These codes yield accurate rovibrational energy levels, wavefunctions, and to some extent quantumnumber assignments for bound, resonance, and scattering states, revealing important spectroscopic and dynamical characteristics about the systems studied. When no approximations are introduced to the kinetic energy part of the rovibrational Hamiltonian, the accuracy of the computed results, assuming the validity of the Born-Oppenheimer approximation, depends solely on the accuracy of the representation of the potential energy surface utilized during these computations. From the point of view of potential applications it is important to emphasize that the most general codes can be employed both in full and any number of reduced dimensions. Several a posteriori analysis tools are available to improve the understanding of the extreme amount of numerical results produced by the stationary-state nuclear-motion computations. As shown through a few examples, these stationary-state solutions can straightforwardly be utilized for detailed quantum-dynamics studies. The applications briefly detailed at the end of this chapter help appreciate the power of the fourth-age quantum-chemical techniques developed and available to the spectroscopic and dynamics communities.

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“…1Y X X X Y jGjg, where jGj denotes the order of G (Longuet- Higgins, 1963, Quack, 1977, Bunker and Jensen, 1998, Mills and Quack, 2002, Quack, 2011, Schnell, 2011, Oka, 2011.…”

Section: Symmetry In Nuclear-motion Computationsmentioning

confidence: 99%

Exact Numerical Methods for Stationary-State-Based Quantum Dynamics of Complex Polyatomic Molecules

Császár

Fábri

Szidarovszky

2021

Molecular Spectroscopy and Quantum Dynamics

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“…where the representation Γ e − , of the photoelectron partial wave, the rovibronic symmetries Γ + rve and Γ rve of the ionic and neutral states and the dipole moment representation Γ * must be evaluated in the suitable molecular symmetry group (see Chapters HRS073 by Schnell (Schnell 2010) and HRS076 HRS071 High-resolution photoelectron spectroscopy 35 by Quack (Quack 2010)). For the photoelectron, one finds that Γ e − , = (Γ * ) .…”

Section: Rovibronic Photoionization Selection Rules and Intensity Dismentioning

confidence: 99%

High‐resolution Photoelectron Spectroscopy

Merkt

Willitsch

Hollenstein

2011

Handbook of High‐resolution Spectroscopy

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The evolution of photoelectron spectroscopy of neutral molecules in the gas phase, from its first applications in the early 1960s to the present day, is reviewed with emphasis on the description of methods that have contributed to the improvement of resolution. In the early days, photoelectron spectroscopy was very successfully used to study the electronic structure of molecules. As the resolution improved, the emphasis gradually shifted to studies of the structure and dynamics of molecular cations. Current methods enable one to fully resolve the rotational structure in the photoelectron spectra of polyatomic molecules and even to measure the fine and hyperfine structures of positively charged atoms and small molecules. Several of the methods providing high resolution make use of the long lifetimes and electric‐field‐ionization properties of high Rydberg states and give access to detailed information on molecular ionization channels and molecular photoionization.

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“…The examples give the species for S 4 * , where the partition is conventionally given in square brackets [ ]. Conventions with respect to these symbols still vary (Schutte et al 1997a, 1997b, Bunker et al 1997, Hamermesh 1962, Longuet-Higgins 1963, Mills and Quack 2002, Quack 1977, Schnell 2011, Quack 2011).…”

Section: Examplementioning

confidence: 99%

Conventions, Symbols, Quantities, Units and Constants for High‐Resolution Molecular Spectroscopy

Stohner¹,

Qüack²

2011

Handbook of High‐resolution Spectroscopy

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A summary of conventions, symbols, quantities, units, and constants which are important for high-resolution molecular spectroscopy is provided. In particular, great care is taken to provide definitions which are consistent with the recommendations of the IUPAC "Green Book", from which large parts of this article are drawn. While the recommendations in general refer to the SI (Système International), the relation to other systems and recommendations, which are frequently used in spectroscopy, for instance atomic units, is also provided. A brief discussion of quantity calculus is provided as well as an up-to-date set of fundamental constants and conversion factors together with a discussion of conventions used in reporting uncertainty of experimentally derived quantities. The article thus should provide an ideal compendium of many quantities of practical importance in high-resolution spectroscopy.

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Group Theory for High‐resolution Spectroscopy of Nonrigid Molecules

Cited by 21 publications

References 78 publications

Exact Numerical Methods for Stationary-State-Based Quantum Dynamics of Complex Polyatomic Molecules

Exact Numerical Methods for Stationary-State-Based Quantum Dynamics of Complex Polyatomic Molecules

High‐resolution Photoelectron Spectroscopy

Conventions, Symbols, Quantities, Units and Constants for High‐Resolution Molecular Spectroscopy

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