B3LYP density functional study on spectroscopic properties of CuO- and CuS-

作者：Midda S; Bera NC; Das AK^*

来源：International Journal of Quantum Chemistry, 2005, 105(1): 43-47.

DOI：10.1002/qua.20673

• spectroscopic constants
• molecular properties
• CuO- and CuS- molecular anions
• basis set for Cu
• B3LYP method

Spectroscopic constant and molecular properties of CuO- and CuS- in their ground state were studied in detail using hybrid the HF/DF B3LYP density functional method. Four basis sets of Cu, one of them fully uncontracted, were used for this calculation. The basis sets for O and S are correlation consistent basis sets. The basis sets were developed systematically in order to see the effect of basis sets on the spectroscopic properties and also to check the consistency of the calculated properties. The B3LYP spectroscopic properties of CuO- agree very well with the only available experimental values. Most of the spectroscopic properties of CuO- and particularly those of CuS- are reported for the first time.

• 出版日期2005-10-5