The vertical excitation energy for the lowest valence pi-->pi(*) transition of cyclopentadiene is investigated. Using a combination of high-level theoretical methods and spectroscopic simulations, the vertical separation at the ground state geometry is estimated to be 5.43+/-0.05 eV. This value is intermediate between those calculated with coupled-cluster and multireference perturbation theory methods and is about 0.13 eV higher than the observed maximum in the absorption profile.
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http://dx.doi.org/10.1063/1.1780159 | DOI Listing |
In living organisms, the natural motion caused by heartbeat, breathing, or muscle movements leads to the deformation of tissue caused by translation and stretching of the tissue structure. This effect results in the displacement or deformation of the plane of observation for intravital microscopy and causes motion-induced aberrations of the resulting image data. This, in turn, places severe limitations on the time during which specific events can be observed in intravital imaging experiments.
View Article and Find Full Text PDFOptical properties of InGaN/GaN red quantum well(QW) and their microcavities were studied and compared under optical pumping. Incidence of the excitation laser from the p-side was employed for both structures in order to acquire better emission characteristics. The QW structure was grown on sapphire substrate by metalorganic vapor-phase epitaxy(MOVPE) with a blue pre-layer QW.
View Article and Find Full Text PDFFront Physiol
January 2025
Human Physiology Section of the Department of Pathophysiology and Transplantation, Università Degli Studi, Milano, Italy.
Introduction: Prolonged or strenuous exercise leads to a temporary decrease in muscle function and performance, which interferes with activity of both prime movers and postural muscles. This effect of fatigue has been reported both for single segment movements and for locomotion. However, little is known regarding the effects of fatigue on anticipatory postural adjustments (APAs) during gait initiation, a task in which the control of focal movement should be strictly coupled to a feedforward control of posture.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, Graduate School of Advanced Science and Engineering, Hiroshima University, 1-3-1 Kagamiyama, Higashi-Hiroshima City, Hiroshima 739-8526, Japan.
Exploring electronic states in actinide compounds is a critical aspect of nuclear science. However, considering relativistic effects and electron correlation in theoretical calculations poses a complex challenge. To tackle this, we developed the CASPT2/RASPT2 program along with the DIRAC program, enabling calculations of electron correlation methods using multiconfigurational perturbation theory with various relativistic Hamiltonians.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.
The energies and geometries of the lowest lying singlet and triplet states of the four diradicals formed by removing two H atoms from thiophene have been characterized. We utilized the highly correlated, multireference methods configuration interaction with single and double excitations with and without the Pople correction for size-extensivity (MR-CISD+Q and MR-CISD) and averaged quadratic coupled cluster theory (MR-AQCC). CAS (8,7) and CAS (10,8) active spaces involving σ, σ*, π, and π* orbitals were employed along with the cc-pVDZ and cc-pVTZ basis sets.
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