摘要
在两个简化结构模型的基础上，应用ＮＯＲＶＩＢ程序对Ｈｏ（ＴＴＡ）３２Ｈ２Ｏ分子在１６５０～１００ｃｍ－１波数范围的振动频率作了指认。在简正频率的计算值与实验值拟合优化后，确定了伸缩、弯曲、面外摇动和扭动等２１个力常数以及９个相互作用力常数。计算值与实验值之间的平均偏差为４．７５ｃｍ－１。
The Fourier transform in frared spectra of holmium tris (4, 4, 4-trifluoro-1-(2-thienyl)-1, 3-butanedione),dihydrate,Ho (TTA )_3 · 2H_2O, has been investigated in the range of 4000-100cm￣(-1). The assignment of the frequencies of Ho(TTA)_3· 2H_2O in the range of 1650-100cm￣(-1) has been made on the basis of normal coodinate analysis in the simplified models using our NORVIB program. Thirty force constants including stretching, bending,out of plane wagging, torsion and various interactions between them were assigned and optimized by a least square fitting of the calculated normal mode vibrational frequencies with those found experimentally. The mean deviation between the calculated and the experimental values is about 4. 75cm￣(-1).
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
1996年第5期26-34,共9页
Spectroscopy and Spectral Analysis
关键词
简正分析
双酮配合物
稀土
钬
HTTA
Normal coordination analysis, β-diketone chelate, Rare Earth
