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Competition Between Linear And Cyclic Structures In Monochromium Carbide Clusters Crcn- And Crcn (N=2-8): A Photoelectron Spectroscopy And Density Functional Study, Hua-Jin Zhai, Lai-Sheng Wang, P. Jena, G. L. Gutsev, C. W. Bauschlicher Jr.
Competition Between Linear And Cyclic Structures In Monochromium Carbide Clusters Crcn- And Crcn (N=2-8): A Photoelectron Spectroscopy And Density Functional Study, Hua-Jin Zhai, Lai-Sheng Wang, P. Jena, G. L. Gutsev, C. W. Bauschlicher Jr.
Physics Publications
Photoelectron spectroscopy (PES) is combined with density functional theory (DFT) to study the monochromium carbide clusters CrC−n and CrCn (n=2–8). Well-resolved PES spectra were obtained, yielding structural, electronic, and vibrational information about both the anionic and neutral clusters. Experimental evidence was observed for the coexistence of two isomers for CrC−2, CrC−3, CrC−4, and CrC−6. Sharp and well-resolved PES spectra were observed for CrC−n (n=4,6,8), whereas broad spectra were observed for CrC−5 and CrC−7. Extensive DFT calculations using the generalized gradient approximation were carried out for the ground and low-lying excited states of all the CrC−n and CrCn species, as well …
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 …