Results 1 to 10 of about 163,188 (284)

The ground-state spectroscopic constants of Be2 revisited [PDF]

Chemical Physics Letters, 1999
Chem. Phys.
Balint-Kurti, Bartlett, Bartlett, Blomberg, Blomberg, Bondybey, Bondybey, Boys, Coxon, Dunning, Evangelisti, Evangelisti, Füsti-Molnár, Füsti-Molnár, Gdanitz, Halkier, Harrison, Jan M.L. Martin, Jones, Kutzelnigg, Liu, Martin, Martin, Martin, Martin, Martin, Noga, Petersson, Purvis, Raghavachari, Røeggen, Sosa, Stärck, Szalay   +33 more
openaire   +6 more sources

Spectroscopic Constants and Anharmonic Vibrational Frequencies of C(O)OC, c-C₂O₂ and Their Silicon-Containing Analogues [PDF]

Molecules, 2023
Comets are likely to contain various carbon oxide molecules potentially including C(O)OC and c-C2O2 on their surfaces and comae, as well as their silicon-substituted analogues possibly playing a role in the formation of interstellar dust grains.
Olivia A. Harwick, Ryan C. Fortenberry
doaj   +2 more sources

Resonant Ionic, Covalent Bond, and Steric Characteristics Present in ¹Σ_u⁺ 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, Denis Hagebaum-Reignier, Jin-Tae Kim, Gwang-Hi Jeung   +3 more
doaj   +1 more source

Benchmark Study of the Electronic States of the LiRb Molecule: Ab Initio Calculations with the Fock Space Coupled Cluster Approach

Molecules, 2023
Accurate potential energy curves (PECs) are determined for the twenty-two electronic states of LiRb. In contrast to previous studies, the applied approach relies on the first principle calculations involving correlation among all electrons.
Grzegorz Skrzyński, Monika Musial
doaj   +1 more source

l-doublet splittings in Δ vibrational state of 15N14N16O isotopomer

Chemical Physics Impact, 2021
We report the direct experimental evidences of l-doublet fine splittings between the parity doublet e and f sub-states of β-site isotopomer of nitrous oxide (15N14N16O) in the (1220)←(0220) ro-vibrational transition for l = 2 (i.e.
Ardhendu Pal, Biswajit Panda, Sanchi Maithani, Manik Pradhan   +3 more
doaj   +1 more source

A Spectroscopic Validation of the Improved Lennard–Jones Model

Molecules, 2021
The Lennard–Jones (LJ) and Improved Lennard–Jones (ILJ) potential models have been deeply tested on the most accurate CCSD(T)/CBS electronic energies calculated for some weakly bound prototype systems.
Rhuiago Mendes de Oliveira, Luiz Guilherme Machado de Macedo, Thiago Ferreira da Cunha, Fernando Pirani, Ricardo Gargano   +4 more
doaj   +1 more source

Electronic Structure, Spectroscopy, Cold Ion–Atom Elastic Collision Properties, and Photoassociation Formation Prediction of the (MgCs)⁺ Molecular Ion

Atoms, 2023
In this paper, we extensively study the electronic structure, interactions, and dynamics of the (MgCs)+ molecular ion. The exchanges between the alkaline atom and the low-energy cationic alkaline earths, which are important in the field of cold and ...
Mohamed Farjallah, Dibyendu Sardar, Bimalendu Deb, Hamid Berriche   +3 more
doaj   +1 more source

Laser cooling and electronic structure studies of CaK and its ions CaK±

New Journal of Physics, 2021
Aiming at a laser cooling investigation, we have used ab initio complete active space self consistent field (CASSCF)/(MRCI +Q) calculations to study the electronic structure of the diatomic molecule CaK and its molecular ions CaK ^+ and CaK ^− .
Amal Moussa, Nayla El-Kork, Mahmoud Korek   +2 more
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, Stefan Truppe, Gerard Meijer, Jesús Pérez-Ríos   +3 more
doaj   +1 more source

Thermodynamic and Spectroscopic Studies of the Complexes Formed in Tartaric Acid and Lanthanide(III) Ions Binary Systems

Molecules, 2020
Binary complexes of tartaric acid with lanthanide(III) ions were investigated. The studies have been performed in aqueous solution using the potentiometric method with computer analysis of the data for detection of the complexes set, determination of the
Michal Zabiszak, Martyna Nowak, Zbigniew Hnatejko, Jakub Grajewski, Kazuma Ogawa, Malgorzata T. Kaczmarek, Renata Jastrzab   +6 more
doaj   +1 more source