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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Potential Energy Curves of Hydrogen Fluoride [PDF]
The Journal of Chemical Physics, 1960 Potential energy curves for the X 1Σ+ and V 1Σ+ states of HF and DF have been calculated by the Rydberg-Klein-Rees method. The results calculated from the different sets of data for HF and DF are found to be in very good agreement. The theoretical results of Karo are compared to the experimental results obtained here.
Robert J. Fallon +2 more
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Potential-Energy Curves for the Ground and Several Electronic States of NdO and NdS [PDF]
J Phys Chem APotential energy curves (PECs) were calculated for 21 and 18 electronic states of NdO and NdS molecules, respectively. In each case, static electron correlation effects were described by incomplete model space multiconfiguration self-consistent field ...
Aliakbar Sepehri (18338885) +2 more
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Potential-Energy Curves for the He2 Molecule
The Journal of Chemical Physics, 1970 Potential-energy curves for the stable Rydberg states of He2, constructed using RKR procedures, are presented and discussed. The presentation is essentially complete for all states lying below approximately 0.8 eV of N = 0, υ = 0 of X 2Σu+ (He2+), while the relative positions of the molecular and separated-atom term manifolds are probably within 0.03–0.
Ginter, Marshall L., Battino, Rubin
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Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes [PDF]
, 2021 Our manuscript, presents the computation of potential energy curves of all possible singly and doubly ionized states of molecular nitrogen. Accurate representation of the potential energy curves of ionized states of N2 is essential to explicitly treat ...
Debarati, Bhattacharya +2 more
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Revisiting the potential of pumped-hydro energy storage: A method to detect economically attractive sites [PDF]
, 2021 This study innovatively combines a set of methods to provide a new way to assess the economic potential of pumped hydro energy storage. It first provides a method based on geographic information systems to study the potential of pumped-hydro for ...
Haas, Jannik +7 more
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Potential energy curves of molecular nitrogen up to N4+ 2 [PDF]
, 2023 The potential energy curves for molecular ions up to N4+ 2 are calculated in an ab initio manner using the multi configurational self-consistent field method.
Hadjipittas, A, Emmanouilidou, A
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Potential energy curves of molecular nitrogen up to $N_2^{4+}$ [PDF]
, 2023 The potential energy curves for molecular ions up to $N_2^{4+}$ are calculated in an ab initio manner using the multi configurational self-consistent field method.
Emmanouilidou, Agapi +1 more
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Hybrid Quantum-Classical Neural Network for Calculating Ground State Energies of Molecules
Entropy, 2020 We present a hybrid quantum-classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules.
Rongxin Xia, Sabre Kais
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