Title of article :
A theoretical study on lower electronic states of CoN
Author/Authors :
Yamaki، نويسنده , , Takayoshi and Sekiya، نويسنده , , Masahiro and Tanaka، نويسنده , , Kiyoshi، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2003
Abstract :
In order to identify the ground state of CoN, we carried out calculations of multi-reference single and double excitation configuration interaction with Davidson-type correction and multi-reference coupled pair approximation (MRCPA). MRCPA predicts that 1Σ+ is the ground state of CoN. The 5Δ state lies only 0.223 eV above 1Σ+. Internuclear equilibrium distance, harmonic frequency, and rotational constants of 1Σ+ agree well with experimental results.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters
