Theoretical study for the molecular structures and spectroscopic properties of various boron hydrides (B

Journal of the Korean Chemical Society

Seung Joon Kim¹  Si Jo Kim¹  Mi Sun Song¹ 

关键词: Borane;    BnHn;    BnHn+1;    BnHn+2;    DFT;    Binding energy;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The theoretical calculations for BnHn, BnHn+1, BnHn+2 (n = 3-6) have been considered at the B3LYP level of theory with the 6-311G* basis set. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima and the binding energies are corrected using zero-point vibrational energies (ZPVE). The binding energies and average energies due to increasing of BH monomer are predicted.

【 授权许可】

Unknown