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Excited electronic states of Na2 and K2: The potential for long-lived "reservoir" states leading to collision induced population inversions.
J Chem Phys
January 2025
The University of Alabama, Department of Chemistry and Biochemistry, Shelby Hall, Tuscaloosa, Alabama 35487-0336, USA.
Potential energy curves (PECs) for the spin-free (ΛS) and spin-orbit (Ω) states associated with the four lowest-lying dissociation channels of Na2 and K2 were calculated at the SA-CASSCF/SO-CASPT2/aug-cc-pwCVQZ-DK level. The PECs of Na2 were consistent with the experimental data and with the FS-CCSD (2,0) calculations, reproducing the double-well and the "shelf" character for some of the potentials of the excited states. For K2, the PECs behaved in a similar way and the spectroscopic parameters for the ground and the excited states are in good agreement with the available experimental values.
View Article and Find Full Text PDFReproductive and persistence strategy of the liverwort Arnellia fennica after the last glaciation in the area of disjunction in Central Europe (Polish Tatra Mountains, carpathians).
Sci Rep
January 2025
Department of Botany and Evolutionary Ecology, University of Warmia and Mazury in Olsztyn, Plac Łódzki 1, 10‑727, Olsztyn, Poland.
The liverwort Arnellia fennica has a circumarctic distribution with disjunct and scarce localities in the Alps, Carpathians, and Pyrenees. Within the Carpathians, it is only known from the Tatra Mountains (in Poland), where so far only four occurrences have been documented in the forest belt of the limestone part of the Western Tatras. The species is considered a tertiary relict, which owes its survival during the last glaciation period to low-lying locations in areas not covered by ice.
View Article and Find Full Text PDFThe low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states.
J Chem Phys
January 2025
School of Chemistry, University of St Andrews, North Haugh, Fife, St Andrews KY16 9ST, United Kingdom.
Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelectron spectrum (PES), in contrast to an earlier PES study, where little structure was observed. The sequence of ionic states was determined using configuration interaction and coupled cluster methods.
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
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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.
View Article and Find Full Text PDFA Cost-Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light-Driven Molecular Rotary Motor in Solution.
J Comput Chem
January 2025
Scuola Superiore Meridionale, Napoli, Italy.
Light-driven molecular rotary motors are nanometric machines able to convert light into unidirectional motions. Several types of molecular motors have been developed to better respond to light stimuli, opening new avenues for developing smart materials ranging from nanomedicine to robotics. They have great importance in the scientific research across various disciplines, but a detailed comprehension of the underlying ultrafast photophysics immediately after photo-excitation, that is, Franck-Condon region characterization, is not fully achieved yet.
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