Study of the [Cr(H2O)5NO](superscript 2+) Complex via Density Functional Theory

[[abstract]]On the basis of density functional theory, the spin ground state of chromium-nitrosyl complex [Cr(H2O)5NO](superscript 2+) (S=1/2) is studied via B3LYP hybrid method. its vibrational frequencies, atomic charges, and spin densities are analyzed. The excitation energies are evaluated using the CIS method. Our calculated N-O stretching frequency and excitation energies are in good agreement with the IR and UV-vis data. The related Cr(superscript Ⅰ)(H2O)6(superscript +), Cr(superscript Ⅱ)(H2O)6(superscript 2+), and Cr(superscript Ⅲ)(H2O)6(superscript 3+) complexes are employed as the reference compounds to determine the characteristics of the central Cr. Results indicate that the effective Cr oxidation state is close to Cr(Ⅰ).[[fileno]]2030149010047[[department]]電機工程學