Results 21 to 30 of about 641,026 (297)

On the electron affinity of SiN and spectroscopic constants of SiN−

The Journal of Chemical Physics, 2005
Accurate spectroscopic constants and energetics were calculated for the two lowest-lying states of SiN and SiN− employing the coupled cluster methodology and very large basis sets (up to doubly augmented sextuple-ζ quality) accounting also for core∕valence correlation, one-electron Douglas-Kroll-Hess relativistic effects, and atomic spin-orbit ...
Kerkines, I.S.K., Mavridis, A.
openaire   +3 more sources

Computational and Spectroscopic Investigation of Diaminomethane Formation: The Simplest Geminal Diamine of Astrochemical Interest

Atoms
A high-level ab initio characterization and formation of diaminomethane (DAM), the simplest geminal diamine, is presented to support its spectroscopic detection and astrochemical relevance in the interstellar medium.
Pravi Mishra, Parmanand Pandey, Rachana Singh, Manisha Yadav, Shivani, Aftab Ahamad, Alka Misra, Amritanshu Shukla, Poonam Tandon   +8 more
doaj   +1 more source

Excited dipole bound electronic states of potassium iodide anions: A theoretical perspective

AIP Advances, 2023
The information about electronic excited states of molecular anions is of pivotal importance for understanding electron attachment/detachment processes. Here, we present a high-level theoretical study on electronic states of potassium iodide anions (KI−).
Yi Lian, Lidan Xiao, Lulu Li, Lili Bian, Haifeng Xu, Bing Yan   +5 more
doaj   +1 more source

Anharmonic Vibrational Frequencies and Spectroscopic Constants for the Detection of Ethynol in Space

Frontiers in Astronomy and Space Sciences, 2021
The ethynol (HCCOH) molecule has recently been shown to be present in simulated astrochemical ices possibly linking it to molecular building blocks for interstellar complex organic molecules like amino acids.
Jax D. Dallas, Brent R. Westbrook, Ryan C. Fortenberry   +2 more
doaj   +1 more source

Spectroscopic determination of acid dissociation constants of some imidazole derivatives

, 2001
WOS: 000172243900038The acid dissociation constants, pK(a), of eight biologically active imidazole derivatives were determined using a spectroscopic technique. Using the obtained acid dissociation constants, attempts were made to elucidate the structures
Asutay, O, Öğretir, Cemil, Berber, Halil   +2 more
core   +2 more sources

Theoretical Calculation of Ca^q+ (q = 0, 1, 2) Interacting with a Krypton Atom: Electronic Structure and Vibrational Spectra Association

Atoms
The potential energy curves and spectroscopic constants of the ground and several low-lying excited states of the Caq+-Kr (q = 0, 1, 2) van der Waals complexes were investigated using one- and two-electron pseudopotential approaches.
Wissem Zrafi, Mohamed Bejaoui, Hela Ladjimi, Jamila Dhiflaoui, Hamid Berriche   +4 more
doaj   +1 more source

Benchmark MRCI Study of Halogen Oxides: Potential Energy Surfaces and Spectroscopic Constants for X₂, XO, and X₂O (X = F, Cl, Br)

Molecules
High-level quantum chemical methods (MRCI+Q and MRCI+P) combined with large correlation-consistent basis sets (aug-cc-pVnZ, where n = Q, 5, 6), were used to investigate the ground-state potential energy curves (PECs) and surfaces (PESs) of the X2, XO ...
Imen Selmi, Mohamed Bejaoui, Jamila Dhiflaoui, Patryk Jasik, Józef E. Sienkiewicz, Hamid Berriche   +5 more
doaj   +1 more source

Avoiding Bias in Measurements of Fundamental Constants from High Resolution Quasar Spectra

Universe, 2022
Recent advances in spectroscopic instrumentation and calibration methods dramatically improve the quality of quasar spectra. Supercomputer calculations show that, at high spectral resolution, procedures used in some previous analyses of spacetime ...
John K. Webb, Chung-Chi Lee, Dinko Milaković   +2 more
doaj   +1 more source

On the universality of spectroscopic constants of diatomic molecules

, 2020
We show, through a machine learning approach, that the equilibrium distance, harmonic vibrational frequency, and binding energy of diatomic molecules are universally related. In particular, the relationships between spectroscopic constants are valid independently of the molecular bond.
Liu, Xiangyue, Meijer, Gerard, Pérez-Ríos, Jesús   +2 more
openaire   +2 more sources

Biophysical approaches for studying viral entry

FEBS Letters, EarlyView.
Viruses infect all living organisms and have been responsible for major epidemics and pandemics. Their ongoing evolutionary battle with host defenses creates a constant need for improved tools to study viral behavior. Advancing methods to probe viral attachment, fusion, and genome release deepen our understanding of how infections begin and support the
Inbar Yosibash, Raya Sorkin
wiley   +1 more source