Results 11 to 20 of about 30,690 (171)
Acta Physica Sinica, 2013 The dissociation limit of AsCl free-radical is correctly determined based on group theory and atomic and molecular statics. Potential energy curves (PECs) for the ground state and several low-lying electronic excited states of AsCl free-radical are calculated using the multi-reference configuration interaction method with the basis set of aug-cc-pV5Z ...
Zunlue Zhu, Lang Jian-Hua, Qiao Hao
openalex +2 more sources
Chemical and Pharmaceutical Bulletin, 1969 IKUO MORIGUCHI, NOBUYOSHI KANENIWA
openalex +3 more sources
Opacities of S-type Stars: The Singlet B 1Π–X 1Σ+, B 1Π–A 1△, and C 1Σ+–X 1Σ+ Band Systems of ZrO
The Astrophysical Journal, 2023 The ZrO B ^1 Π– X ^1 Σ ^+ , B ^1 Π– A ^1 Δ, and C ^1 Σ ^+ – X ^1 Σ ^+ band systems are important opacity sources in the near-infrared and optical spectra of S-type stars.
Peter F. Bernath +2 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 +5 more
doaj +1 more source
Computational Characterization of Astrophysical Species: The Case of Noble Gas Hydride Cations
Frontiers in Chemistry, 2021 Theoretical–computational studies together with recent astronomical observations have shown that under extreme conditions in the interstellar medium (ISM), complexes of noble gases may be formed.
María Judit Montes de Oca-Estévez +2 more
doaj +1 more source
Bioinorganic Chemistry and Applications, 2022 Oxoperoxovanadium (V) complexes [VO (O)2 (nf) (bp)] (1) and [VO (O)2 (ox) (bp)] (2) based on 5-nitro-2-furoic acid (nf), oxine (ox) and 2, 2′ bipyridine (bp) bidentate ligands have been synthesized and characterized by FT-IR, UV-visible, mass, and NMR ...
Saraswathi Kothandan +3 more
doaj +1 more source
Resonant Ionic, Covalent Bond, and Steric Characteristics Present in 1Σu+ States of Li2
Molecules, 2022 The molecular bonding in the excited states of the alkali dimers involves the resonant ionic, covalent bond and steric interactions. We show here the case of the 1Σu+ states of Li2 by ab initio calculation.
Michiko Ahn Furudate +3 more
doaj +1 more source
Chemical Physics Impact, 2022 Over the past decades, bio-macromolecules-drug binding interaction studies have been of great interest with varied applications in drug modification and development. Such reports help us to recognize the molecular aspects of the bindings correlating with
Aben Ovung, Jhimli Bhattacharyya
doaj +1 more source
The diatomic molecular spectroscopy database
Journal of Cheminformatics, 2020 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.
Xiangyue Liu +3 more
doaj +1 more source