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Full-Text Articles in Physics
Negative Ions Of Transition Metal-Halogen Clusters, Kalpataru Pradhan, Gennady L. Gutsev, Purusottam Jena
Negative Ions Of Transition Metal-Halogen Clusters, Kalpataru Pradhan, Gennady L. Gutsev, Purusottam Jena
Physics Publications
A systematic density functional theory based study of the structure and spectroscopic properties of neutral and negatively chargedMXn clusters formed by a transition metal atom M (M=Sc,Ti,V) and up to seven halogen atoms X (X=F,Cl,Br) has revealed a number of interesting features: (1) Halogen atoms are bound chemically to Sc, Ti, and V for n≤nmax, where the maximal valence nmax equals to 3, 4, and 5 for Sc, Ti, and V, respectively. For n>nmax, two halogen atoms became dimerized in the neutral species, while dimerization begins at n=5, 6, and 7 for negatively charged clusters containing Sc, Ti, and …
Superhalogen Properties Of Cufn Clusters, Q. Wang, Q. Sun, P. Jena
Superhalogen Properties Of Cufn Clusters, Q. Wang, Q. Sun, P. Jena
Physics Publications
A first-principles calculation based on gradient corrected density functional theory reveals unusual properties of a Cu atom interacting with F. Up to six F atoms are bound to a single Cu atom with electron affinities steadily rising as successive F atoms are attached, reaching a peak value of 7.2 eV in CuF5. The large energy gaps between the highest occupied and lowest unoccupied molecular orbitals, both in neutral and anionic form, provide further evidence of their stability. These unusual properties brought about by involvement of inner shell 3d-electrons not only allow CuFn to belong to the class of superhalogens but …
Thermodynamical Stability Of Ch3ono And Ch3ono-: A Coupled-Cluster And Hartree-Fock-Density-Functional-Theory Study, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Thermodynamical Stability Of Ch3ono And Ch3ono-: A Coupled-Cluster And Hartree-Fock-Density-Functional-Theory Study, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Physics Publications
The structure and thermodynamic stability of methylnitrite and its anion are studied by the infinite-order coupled-cluster method with all singles and doubles and noniterative inclusion of triple excitations [CCSD(T)] and Hartree–Fock-density-functional theory (HFDFT). We have optimized the geometries and computed the harmonic vibrational frequencies of major fragments, H2, CH, NH, OH, CN, N2, CO, NO, O2, CH2, NH2, H2O, HCN, HNC, HCO, HNO, O2H, CO2, NO2, CH3, NH3, CNH2, HCO2, HNO2, CH3N, CH3O, CH3NO, CH3ON, CH2NO2, and their anions, when the latter exist. Fragmentation energies obtained at both levels of theory are rather close to each other, except for channels …