Results 11 to 20 of about 672,487 (304)

(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability [PDF]

Molecules, 2023
The iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two buckyballs can bring detrimental information about the structural ...
Rodrigo A. Lemos Silva, Mateus R. Barbosa, Caio R. Martins, Daniel F. Scalabrini Machado, Luciano Ribeiro, Heibbe C. B. de Oliveira, Demétrio A. da Silva Filho   +6 more
doaj   +2 more sources

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

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   +2 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

The ground-state spectroscopic constants of Be-2 revisited [PDF]

Chemical Physics Letters, 1999
Extensive ab initio calibration calculations combined with infinite-basis limit extrapolations lead to a ground-state dissociation energy of Be-2, D-e = 944 +/- 25 cm(-1), substantially higher than the accepted experimental value.
MARTIN, Jan
core   +4 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

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

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

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