scholarly journals Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy

2019 ◽  
Vol 10 (22) ◽  
pp. 5749-5760 ◽  
Author(s):  
Kasper S. Kjær ◽  
Tim B. Van Driel ◽  
Tobias C. B. Harlang ◽  
Kristjan Kunnus ◽  
Elisa Biasin ◽  
...  
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Free Electron ◽  
Free Electron Laser ◽  
Potential Energy Surfaces ◽  
X Ray ◽  
X Ray Scattering ◽  
State Potential ◽  
Laser Techniques ◽  
Energy Surfaces

Combined X-ray free-electron laser techniques pinpoints loci of intersections between potential energy surfaces of a photo-excited 3d transition-metal centered molecule.

scholarly journals Erratum: Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Simon Schreck ◽  
Annette Pietzsch ◽  
Brian Kennedy ◽  
Conny Såthe ◽  
Piter S. Miedema ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
X Ray ◽  
X Ray Scattering ◽  
State Potential ◽  
Energy Surfaces ◽  
Ray Scattering

scholarly journals Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Simon Schreck ◽  
Annette Pietzsch ◽  
Brian Kennedy ◽  
Conny Såthe ◽  
Piter S. Miedema ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
X Ray ◽  
X Ray Scattering ◽  
State Potential ◽  
Energy Surfaces ◽  
Ray Scattering

Abstract Thermally driven chemistry as well as materials’ functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

scholarly journals Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2′-bipyridine)(CN)4]2−

2018 ◽  
Vol 20 (6) ◽  
pp. 4238-4249 ◽  
Author(s):  
Kasper S. Kjær ◽  
Kristjan Kunnus ◽  
Tobias C. B. Harlang ◽  
Tim B. Van Driel ◽  
Kathryn Ledbetter ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Optical Studies ◽  
X Ray ◽  
Solvent Influence ◽  
Solvent Control ◽  
State Potential ◽  
Energy Surfaces

By combining transient X-ray and optical studies, we reveal the solvent influence on excited state potential energy surfaces of [Fe(bpy)(CN)4]2−.

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

Accuracy of Coupled Cluster Excited State Potential Energy Surfaces

2018 ◽  
Vol 14 (11) ◽  
pp. 5859-5869 ◽  
Author(s):  
Attila Tajti ◽  
John F. Stanton ◽  
Devin A. Matthews ◽  
Péter G. Szalay
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Coupled Cluster ◽  
State Potential ◽  
Energy Surfaces

scholarly journals Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

2019 ◽  
Vol 21 (39) ◽  
pp. 21761-21775 ◽  
Author(s):  
Diptarka Hait ◽  
Adam Rettig ◽  
Martin Head-Gordon
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Single Bond ◽  
State Potential ◽  
Energy Surfaces ◽  
Single Bonds

HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.

Ab initioground and excited state potential energy surfaces for NO–Kr complex and dynamics of Kr solids with NO impurity

2007 ◽  
Vol 126 (13) ◽  
pp. 134315 ◽  
Author(s):  
Juan Carlos Castro-Palacios ◽  
Jesús Rubayo-Soneira ◽  
Keisaku Ishii ◽  
Koichi Yamashita
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
State Potential ◽  
Energy Surfaces
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