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A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides.
J Comput Chem
January 2025
Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China.
Various electronically excited states and the feasibility of direct laser cooling of SH, SeH, and TeH are investigated using the highly accurate ab initio and dynamical methods. For the detailed calculations of the seven low-lying Λ-S states of SH, we utilized the internally contracted multireference configuration interaction approach, considering the spin-orbit coupling (SOC) effects. Our calculated spectroscopic constants are in very good agreement with the available experimental results.
View Article and Find Full Text PDFCorrection to "A grain of truth in the grain size effect: Retrieval practice is more effective when interspersed during learning" by Don et al. (2024).
J Exp Psychol Learn Mem Cogn
January 2025
Reports an error in "A grain of truth in the grain size effect: Retrieval practice is more effective when interspersed during learning" by Hilary J. Don, Shaun Boustani, Chunliang Yang and David R. Shanks (, 2024[Nov], Vol 50[11], 1791-1810).
View Article and Find Full Text PDFThe fractional nonlinear Schrödinger equation: Soliton turbulence, modulation instability, and extreme rogue waves.
Chaos
January 2025
KLMM, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190, China.
In this paper, we undertake a systematic exploration of soliton turbulent phenomena and the emergence of extreme rogue waves within the framework of the one-dimensional fractional nonlinear Schrödinger (FNLS) equation, which appears in many fields, such as nonlinear optics, Bose-Einstein condensates, plasma physics, etc. By initiating simulations with a plane wave modulated by small noise, we scrutinized the universal regimes of non-stationary turbulence through various statistical indices. Our analysis elucidates a marked increase in the probability of rogue wave occurrences as the system evolves within a certain range of Lévy index α, which can be ascribed to the broadened modulation instability bandwidth.
View Article and Find Full Text PDFRu(IV)-Ru(IV), Ru(III)-Ru(IV), and Ru(III)-Ru(III) complexes having a sulfato bridging ligand on the doubly oxido-/hydroxido-bridged core, and their crystallographic and electronic structures.
Dalton Trans
January 2025
Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioicho, Chiyoda-ku, Tokyo 102-8554, Japan.
The Ru(IV,IV), Ru(III,IV), and Ru(III,III) complexes with the doubly oxido- and/or hydroxido-bridged diamond core {Ru(μ-O(H))}, bridged by an η:η:μ-type bidentate sulfato ligand, [{Ru(L)}(μ-O)(μ-OSO)] ( = 1: [III,IV]; = 2: [IV,IV]), [{Ru(L)}(μ-O)(μ-OH)(μ-OSO)] ([III,IV_1H]), and [{Ru(L)}(μ-OH)(μ-OSO)] ([III,III_2H]) (L = ethylbis(2-pyridylmethyl)amine), were synthesised as ClO-salts, and their crystal and electronic structures investigated. The corresponding hydrogencarbonato-bridged Ru(III,III) complex, [{Ru(L)}(μ-OH)(μ-OCOH)] ([III,III(HCO3)_2H]), was also prepared and its crystallographic and electronic structures compared to those of the sulfato-bridged system, [III,III_2H]. All the sulfato-bridged complexes isolated were confirmed in the Pourbaix diagram, wherein the redox potential was plotted as a function of pH.
View Article and Find Full Text PDFLinear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium-Bearing MgCH Carbon Chains and Related Isomers.
J Comput Chem
January 2025
Chemistry and Forensic Science, School of Natural Sciences, University of Kent, Canterbury, UK.
Magnesium-containing molecules, including MgCH, MgCH, and MgCH, have been detected in the interstellar medium, largely facilitated by their high dipole moments. However, despite great efforts, MgCH species remain elusive. Given the challenges in obtaining experimental data for these molecules, theoretical studies play a crucial role in guiding their detection.
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