- 作者: 鄭秀瑤,張翔
- 作者服務機構: Department of Electrical Engineering, National Tsinghua University, Hsinchu, Taiwan, R.O.C.
- 中文摘要: On the basis of density functional theory, the spin ground state of chromium-nitrosyl complex [Cr(H2O)5NO]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 CrI(H2O)6+, CrII(H2O)62+, and CrIII(H2O)63+ 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).
- 英文摘要: --
- 中文關鍵字: Density functional theory; Chromium-nitrosyl complex; Oxidation state; Natural bond orbital.
- 英文關鍵字: --