摘要
Ab initio calculations of TiHx(x=2,3,4) were performed by HF methods at the levels of 3-21g and 3-21g** basis sets.Their optimized geometry configurations and predicted IR spectra were obtained,relative stability were discussed.The bond nature of TiH 2 with different spin multiplicity was analyzed by natural bond orbital (NBO) method.The calculated results were shown to be in agreement with those of experiment and those obtained from other calculating methods.
Ab initio calculations of TiHx(x=2,3,4) were performed by HF methods at the levels of 3-21g and 3-21g** basis sets.Their optimized geometry configurations and predicted IR spectra were obtained,relative stability were discussed.The bond nature of TiH 2 with different spin multiplicity was analyzed by natural bond orbital (NBO) method.The calculated results were shown to be in agreement with those of experiment and those obtained from other calculating methods.
出处
《化学研究与应用》
CAS
CSCD
2000年第4期430-433,共4页
Chemical Research and Application
基金
国家自然科学基金资助项目 !(2 98730 2 9)
