Motivation: The spectroscopy of diatomic molecules is an important research area in chemical physics due to its relevance in astrochemistry, combustion chemistry, and ultracold physics. However, there is currently no database where the user can easily retrieve, in a useful format, the spectroscopic constants of a given molecule. A similar situation appears concerning the vibrational Franck-Condon factors for diatomic molecules, a crucial parameter to infer laser cooling prospects for molecules. To address this problem, and inspired by the idea that data should be open and freely accessible, we have developed a user-friendly website (https://rios.mp.fhi.mpg.de) where the user can retrieve spectroscopic constants and Franck-Condon factors in useful formats.
Implementation: In this database, the spectroscopic constants of the ground states and first excited states of the diatomic molecules are accessible from the website and can be retrieved in readable formats. The website is implemented within the LAMP web service stacks. In particular, using Linux as the operative system, Apache as the HTTP Server, MySQL as the database management system, and PHP as the programming language for the web. Furthermore, the user can register and upload new data. This project is licensed under the Free-Libre/Open Source Software (FLOSS) license Apache License 2.0 which allows free and open access to the codes as well as efficient collaboration in the maintenance of the software.
Conclusions And Impact: The present data-driven website presents essential information in a user-friendly manner and may help the chemical physics community to identify molecules that should be explored through spectroscopic techniques.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7216551 | PMC |
| http://dx.doi.org/10.1186/s13321-020-00433-8 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Exceptionally Strong Triply Dative Be-F Bonds in [CO]BeF and [CO]BeF Complexes: Reducing Valence Shell Electron Repulsion to Achieve High Bond Dissociation Energies.
Inorg Chem
January 2025
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, China.
Dative bonds are typically polar, weaker, and longer than electron-sharing covalent bonds. The intriguing diatomic BeF anion uniquely exhibits triple Be-F dative bonding with a considerable bond dissociation energy (BDE) of 88 kcal/mol. Here, we report exceptionally strong dative-bonded systems, [CO]BeF and [CO]BeF, with BDE values exceeding 155 kcal/mol by integrating [CO] and [CO] groups into the BeF framework.
View Article and Find Full Text PDFKohn-Sham inversion for open-shell systems.
J Chem Phys
January 2025
Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany.
Methods based on density-functional theory usually treat open-shell atoms and molecules within the spin-unrestricted Kohn-Sham (KS) formalism, which breaks symmetries in real and spin space. Symmetry breaking is possible because the KS Hamiltonian operator does not need to exhibit the full symmetry of the physical Hamiltonian operator, but only the symmetry of the spin density, which is generally lower. Symmetry breaking leads to spin contamination and prevents a proper classification of the KS wave function with respect to the symmetries of the physical electron system.
View Article and Find Full Text PDFTheoretical atomic momentum spectroscopy of diatomic, triatomic and polyatomic molecules.
Phys Chem Chem Phys
January 2025
Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan.
We present a general theory of quantum chemistry-based atomic momentum spectroscopy (QC-AMS) for predicting electron-atom Compton profiles due to the intramolecular motion of each atom in diatomic, triatomic and polyatomic molecules. The atomic motion is assumed to be decomposable into normal-mode molecular vibrations and molecular rotations, and the latter are treated classically. An accuracy assessment of the general theory is performed through comparisons with the AMS Compton profiles of HD and NO, predicted by the full quantum chemistry-based AMS theory that is precise but can work only for diatomic molecules.
View Article and Find Full Text PDFEvaluation of the therapeutic effects of nebulized inhalation of hydrogen-rich water on primary blast lung injury in C57BL/6 mice.
Surgery
January 2025
Senior Department of Burns & Plastic Surgery, Institute of Burn in the Fourth Medical Centre, Chinese PLA General Hospital, Beijing, China. Electronic address:
Background: Primary blast lung injury is a common and severe consequence of explosion events, characterized by immediate and delayed effects such as apnea and rapid shallow breathing. The overpressure generated by blasts leads to alveolar and capillary damage, resulting in ventilation-perfusion mismatch and increased intrapulmonary shunting. This reduces the effective gas exchange area, causing hypoxemia and hypercapnia.
View Article and Find Full Text PDFComment on: "Energy spectrum of selected diatomic molecules (H , CO, I , NO) by the resolution of Schrödinger equation for combined potentials via NUFA method".
J Mol Model
January 2025
INIFTA, DQT, Sucursal 4, C. C. 16, 1900, La Plata, Argentina.
Quantum mechanics has proved to be suitable for the study of molecular systems. In particular, the Born-Oppenheimer approximation enables one to separate the motions of electrons and nuclei. In the case of diatomic molecules, this approximation leads to the so-called potential-energy function that provides the interaction between the two nuclei.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!