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CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex [PDF]
Molecules, 2020 Ruthenium nitrosyl complexes are fascinating photoactive compounds showing complex photoreactivity, such as N→O linkage photoisomerism and NO photorelease.
Francesco Talotta +2 more
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An Intruder-Free Fock Space Coupled-Cluster Study of the Potential Energy Curves of LiMg+ within the (2,0) Sector [PDF]
MoleculesThe potential energy curves (PECs) and spectroscopic constants of the ground and excited states of a LiMg+ molecular cation were investigated. We obtained accurate results for the fifteen lowest-lying states of the LiMg+ cation using the Intermediate ...
Grzegorz Skrzyński, Monika Musial
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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 +3 more
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The PM6-FGC Method: Improved Corrections for Amines and Amides
Molecules, 2022 Recently, we reported a new approach to develop pairwise analytical corrections to improve the description of noncovalent interactions, by approximate methods of electronic structures, such as semiempirical quantum mechanical (SQM) methods. In particular,
Martiño Ríos-García +4 more
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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
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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 +2 more
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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
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Benchmark potential energy curve for collinear H3
Chemical Physics Letters, 2022 A benchmark-quality potential energy curve is reported for the H$_3$ system in collinear nuclear configurations. The electronic Schrödinger equation is solved using explicitly correlated Gaussian (ECG) basis functions using an optimized fragment initialization technique that significantly reduces the computational cost.
Ferenc, Dávid, Mátyus, Edit
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Potential Energy Curves for CO [PDF]
The Journal of Chemical Physics, 1960 Potential energy curves for the X 1Σ+, a 3πr, a′ 3Σ+, d 3Δ, e 3Σ—, A 1π, and B 1Σ+ electronic states of the CO molecule have been calculated by the Rydberg-Klein-Rees method. The curve for the A 1π state will have to bend sharply in the range between 1.9 and 2.1 A or it will have to pass through a maximum to reach the proper dissociation limit.
Irwin Tobias +2 more
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Energy Strategy Reviews, 2022 The energy-intensive pulp and paper industry is a major contributor to carbon dioxide emissions. The potential to reduce energy consumption and carbon dioxide emissions is generally assessed using energy conservation supply curves and marginal abatement ...
Yun-Hsun Huang, Jung-Hua Wu, Tzu-Yi Liu
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