Symmetry-Resolved Vibrational Spectra of Carbon<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>K</mml:mi></mml:math>-Shell Photoelectron Satellites in Carbon Monoxides: Experiment and Theory

Ueda, Kiyoshi; Hoshino, M.; Tanaka, Takahiro; Kitajima, M.; Tanaka, Hiroki; Fanis, A. De; Tamenori, Y.; Ehara, Masahiro; Oyagi, F.; Kuramoto, K.; Nakatsuji, Hiroshi

doi:10.1103/physrevlett.94.243004

Cited by 42 publications

(24 citation statements)

References 20 publications

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“…As can be seen, both potentials are nearly identical in the vicinity of the energy minimum, thus suggesting that a Morse description of core-hole states for which standard CASSCF-MRCI calculations are not so easy to perform is accurate enough. For the ground state of the neutral and the cation, as well as for the lowest excited (valence) states of the cation, our calculated potential energy curves are in very good agreement with the ones previously reported in the literature 7,60,65,114,120,[126][127][128][129][130][131][132][133][134][135][136][137][138][139][140] .…”

Section: Inclusion Of the Nuclear Motionsupporting

confidence: 89%

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Plésiat

Decleva

Martín

2012

Phys. Chem. Chem. Phys.

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Esta es la versión de autor del artículo publicado en: This is an author produced version of a paper published in: We present a detailed account of existing theoretical methods specially designed to provide vibrationally resolved photoionization cross sections of simple molecules within the Born-Oppenheimer approximation, with emphasis on newly developed methods based on density functional theory. The performance of these methods is shown for the case of N 2 and CO photoionization. Particular attention is paid to the region of high photon energies, where the electron wavelength is comparable to the bond length and, therefore, two-center interferences and diffraction are expected to occur. As shown in a recent work [Canton et al., Proc. Natl. Acad. Sci., 2011, 108, 73027306], the main experimental difficulty, which is to extract the relatively small diffraction features from the rapidly decreasing cross section, can be easily overcome by determining ratios of vibrationally resolved photoelectron spectra and existing theoretical calculations. From these ratios, one can thus get direct information about the molecular geometry. In this work, results obtained in a wide range of photon energies and for many different molecular orbitals of N 2 and CO are discussed and compared with the available experimental measurements. From this comparison, limitations and further possible improvements of the existing theoretical methods are discussed. The new results presented in the manuscript confirm that the conclusions reported in the above reference are of general validity.

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Section: Inclusion Of the Nuclear Motionsupporting

confidence: 89%

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Plésiat

Decleva

Martín

2012

Phys. Chem. Chem. Phys.

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“…The symmetryadapted-cluster configuration interaction (SAC-CI) method has also been applied to study X-ray absorption spectroscopy. [17][18][19][20][21] The focus of these studies has been the study of satellite peaks and the analysis and simulation of vibrational structure.…”

Section: Calculations Of Near Edge X-ray Absorption Fine Structurementioning

confidence: 99%

Time-dependent density functional theory calculations of the spectroscopy of core electrons

Besley

Asmuruf

2010

Phys. Chem. Chem. Phys.

244

380

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Recent advances in X-ray sources have led to a renaissance in spectroscopic techniques in the X-ray region. These techniques that involve the excitation of core electrons can provide an atom specific probe of electronic structure and provide powerful analytical tools that are used in many fields of research. Theoretical calculations can often play an important role in the analysis and interpretation of experimental spectra. In this perspective, we review recent developments in quantum chemical calculations of X-ray absorption spectra, focusing on the use of time-dependent density functional theory to study core excitations. The practical application of these calculations is illustrated with examples drawn from surface science and bioinorganic chemistry, and the application of these methods to study X-ray emission spectroscopy is explored.

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“…Other high level ab initio methods such as the equation of motion coupled cluster (EOM-CC) method, 38 the symmetry-adapted-cluster configuration interaction (SAC-CI) method, [39][40][41][42][43] and multireference coupled cluster approaches 44 have also been applied to study core excited states. They are very accurate (error less than 0.1 eV) but their computational scaling is not favorable.…”

Section: Introductionmentioning

confidence: 99%

“…They are, therefore, usually used to produce benchmark results for very small molecules such as CO or N 2 O. 39,43 Another interesting idea related to excited state calculation is the correlated orbital theory (COT). 45 Effective one-particle equations, whose eigenvalues correspond to the exact principal ionization potentials (IPs) and electron affinities (EAs), are constructed.…”

Section: Introductionmentioning

confidence: 99%

Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory

Zhang

Biggs

Healion

et al. 2012

The Journal of Chemical Physics

107

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We report simulations of X-ray absorption near edge structure (XANES), resonant inelastic X-ray scattering (RIXS) and 1D stimulated X-ray Raman spectroscopy (SXRS) signals of cysteine at the oxygen, nitrogen, and sulfur K and L 2,3 edges. Comparison of the simulated XANES signals with experiment shows that the restricted window time-dependent density functional theory is more accurate and computationally less expensive than the static exchange method. Simulated RIXS and 1D SXRS signals give some insights into the correlation of different excitations in the molecule.

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Symmetry-Resolved Vibrational Spectra of CarbonK-Shell Photoelectron Satellites in Carbon Monoxides: Experiment and Theory

Cited by 42 publications

References 20 publications

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Time-dependent density functional theory calculations of the spectroscopy of core electrons

Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory

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