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...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.展开更多
文摘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.
