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- W2560553003 abstract "Molecular orbital calculations using CCSD method/ aug-cc-pVDZ basis set were performed for helium dimer, to characterize chemical bonding character. Previously it was demonstrated that helium dimer can form covalent bonding between helium 1s orbitals, by using chemical bonding rule. In this study, molecular stability has been discussed, from the viewpoint of energetics: total energy (related to all electron wave function) and orbital energy (related to one electron wave function). It has been concluded that not only one electron wave function but also all electron wave function must be taken into consideration, when molecular stability is characterized. In addition, bond order has been reconsidered, combined with our calculated results. Covalent bonding exists in helium dimer, even if it is zero. It has been concluded that bond order cannot characterize whether helium dimer is dispersed or not." @default.
- W2560553003 created "2016-12-16" @default.
- W2560553003 creator A5091325492 @default.
- W2560553003 date "2016-01-01" @default.
- W2560553003 modified "2023-09-23" @default.
- W2560553003 title "Orbital energy and bond order of covalent helium dimer" @default.
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- W2560553003 doi "https://doi.org/10.1063/1.4968628" @default.
- W2560553003 hasPublicationYear "2016" @default.
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