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Themed collection Bunsentagung 2013: 'Theory meets Spectroscopy'

26 items
Perspective

Theoretical spectroscopy using molecular dynamics: theory and application to CH5+ and its isotopologues

Computing and assigning infrared spectra via molecular dynamics is a powerful technique to unravel the structure and dynamics of molecular systems of ever increasing complexity.

Graphical abstract: Theoretical spectroscopy using molecular dynamics: theory and application to CH5+ and its isotopologues
Perspective

Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(IV)–oxo cores

This perspective discusses the principles of the multistate scenario often encountered in transition metal catalyzed reactions. To this end, the reaction of C–H bond activation by non-heme FeIVoxo intermediates is taken as an example to show how to gain chemical insights from the electronic structure analysis.

Graphical abstract: Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores
Open Access Perspective

Comparing molecular photofragmentation dynamics in the gas and liquid phases

This perspective explores the extent to which the early time dynamics of molecular photofragmentation processes in solution mimic behaviour observed in the gas phase.

Graphical abstract: Comparing molecular photofragmentation dynamics in the gas and liquid phases
Perspective

Rotational spectroscopy meets theory

Overview of the quantum-chemical calculation of rotational spectroscopy parameters: the support of theory in supporting experiment is detailed.

Graphical abstract: Rotational spectroscopy meets theory
Perspective

Modeling environment effects on spectroscopies through QM/classical models

An overview of potentials and limits of hybrid QM/classical approaches to simulate spectroscopies of molecules in environments of increasing complexity.

Graphical abstract: Modeling environment effects on spectroscopies through QM/classical models
Paper

The chemical sensitivity of X-ray spectroscopy: high energy resolution XANESversusX-ray emission spectroscopy of substituted ferrocenes

The limits of the chemical sensitivity of X-ray spectroscopy are explored using a combination of experiment and theory.

Graphical abstract: The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes
Paper

Investigation by two-color IR dissociation spectroscopy of Hoogsteen-type binding in a metalated nucleobase pair mimic

IR-MPD spectroscopy by a novel two color scheme proved self-assembly of a metalated nucleobase pair mimic by Hoogsteen binding.

Graphical abstract: Investigation by two-color IR dissociation spectroscopy of Hoogsteen-type binding in a metalated nucleobase pair mimic
Paper

The electronic structure of pyracene: a spectroscopic and computational study

The electronic structure of pyracene has been investigated by spectroscopy and quantum chemistry.

Graphical abstract: The electronic structure of pyracene: a spectroscopic and computational study
Paper

Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra

Intersystem crossing from the triplet manifold to the ground state is studied in the gas phase for several rhodamine cations. Gas phase triplet lifetimes on the order of seconds, dispersed fluorescence measurements at cryogenic temperature, as well as B3LYP calculations are reported.

Graphical abstract: Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra
Paper

Strong-pump strong-probe spectroscopy: effects of higher excited electronic states

The present paper is devoted to the simulation of (integral and dispersed) pump–probe signals in the nonperturbative regime for a series of material systems with multiple electronic states and excited-state absorption.

Graphical abstract: Strong-pump strong-probe spectroscopy: effects of higher excited electronic states
Paper

Electron tunneling from electronically excited states of isolated bisdisulizole-derived trianion chromophores following UV absorption

Time-resolved photoelectron spectroscopy of Bisdisulizole-derived trianions shows ESETD.

Graphical abstract: Electron tunneling from electronically excited states of isolated bisdisulizole-derived trianion chromophores following UV absorption
Paper

Rovibrational states of ClHCl isotopologues up to high J: a joint theoretical and spectroscopic investigation

Explicitly correlated coupled cluster calculations help with the assignment of diode laser IR spectra of ClHCl isotopologues and enable the analysis of subtle rovibrational interactions.

Graphical abstract: Rovibrational states of ClHCl− isotopologues up to high J: a joint theoretical and spectroscopic investigation
Paper

Azidoacetylene – interpretation of gas phase infrared spectra based on high-level vibrational configuration interaction calculations

The vibrational spectrum of azidoacetylene, being dominated by strong Fermi resonances and intense overtones, has been analyzed by vibrational configuration interaction calculations.

Graphical abstract: Azidoacetylene – interpretation of gas phase infrared spectra based on high-level vibrational configuration interaction calculations
Paper

Specific many-electron effects in X-ray spectra of simple metals and graphene

K and L edge X-ray emission spectra of simple metals are calculated including dynamical core-hole screening in the valence band.

Graphical abstract: Specific many-electron effects in X-ray spectra of simple metals and graphene
Paper

Non-bonding interactions and internal dynamics in CH2F2⋯H2CO: a rotational and model calculations study

The non-bonding interactions and the internal dynamics of CH2F2–CH2O are described interpreting the rotational features with appropriate theoretical models.

Graphical abstract: Non-bonding interactions and internal dynamics in CH2F2⋯H2CO: a rotational and model calculations study
Paper

On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds

ortho-Nitrobenzylacetate (oNBA) is one of the smallest caged-compounds utilizing the famous ortho-nitrobenzyl caging group and thus serves here as a proto-typical example.

Graphical abstract: On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds
Paper

Understanding multi-quantum NMR through secular approximation

An alternate interpretation of the secular approximation is presented for describing and understanding the nuances of multi-quantum (MQ) NMR spectroscopy of quadrupolar nuclei.

Graphical abstract: Understanding multi-quantum NMR through secular approximation
Paper

Potential energy surfaces for ground and excited electronic states of the CF3I molecule and their relevance to its A-band photodissociation

Potential energy surfaces for the A-band states of CF3I are obtained in the multireference spin–orbit CI calculations and analyzed in relation to the CF3I photodissociation process.

Graphical abstract: Potential energy surfaces for ground and excited electronic states of the CF3I molecule and their relevance to its A-band photodissociation
Paper

Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111)

An efficient method to simulate STM-images of large molecules is presented, which utilizes the embedding technique merged with standard quantum chemistry calculations.

Graphical abstract: Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111)
Paper

In situ determination of the surface excess upon electrochemical sulfate adsorption on Au(111) films by surface plasmon resonance

We have studied sulfate adsorption and desorption processes on gold surfaces, employing time resolved surface plasmon generation.

Graphical abstract: In situ determination of the surface excess upon electrochemical sulfate adsorption on Au(111) films by surface plasmon resonance
Paper

Ultrafast photoinduced dynamics of halogenated cyclopentadienes: observation of geminate charge-transfer complexes in solution

Photoexcited halogenated cyclopentadienes dissociate into radicals within <100 fs, which form highly stabilized geminate charge-transfer complexes depending on the solvent.

Graphical abstract: Ultrafast photoinduced dynamics of halogenated cyclopentadienes: observation of geminate charge-transfer complexes in solution
Paper

Computing vibrational spectra from ab initio molecular dynamics

The computation of vibrational spectra from ab initio molecular dynamics simulations via time-correlation functions is presented and compared to static calculations within the harmonic approximation. Furthermore, the applicability to bulk phase systems is demonstrated.

Graphical abstract: Computing vibrational spectra from ab initio molecular dynamics
Paper

QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2

A new model for an important structural motif of channelrhodopsin-2 is presented, which agrees well with simulations and experiments.

Graphical abstract: QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2
Paper

Spectroscopic and theoretical investigations of adenosine 5′-diphosphate and adenosine 5′-triphosphate dianions in the gas phase

The interplay between repulsive negative charge density and attractive hydrogen bonds governs structure of dianionic ATP and ADP.

Graphical abstract: Spectroscopic and theoretical investigations of adenosine 5′-diphosphate and adenosine 5′-triphosphate dianions in the gas phase
Paper

Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations

Ligand-field DFT versus Time-Dependent DFT on transition-metal cyclononane complexes, which one works better?

Graphical abstract: Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
Paper

Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data

A new test set for 0–0 transition energies in organic molecules, consisting of 66 electronic origins taken from high-resolution measurements in supersonic jets, has been compiled and evaluated for second-order wave function methods and DFT/B3LYP.

Graphical abstract: Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data
26 items

About this collection

This is the official themed issue of the international Bunsentagung 2013 meeting on the same theme organised by the Deutsche Bunsen-Gesellschaft (DBG) which took place from May 9-11, 2013 in Karlsruhe, Germany. The issue was Guest Edited by Manfred Kappes and Wim Klopper.

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