应用GF矩阵法研究方解石的正则振动

NORMAL VIBRATIONS OF CALCITE AS TREATED BY GF-MATRIX METHOD

本文应用Wilson提出的GF矩阵法对方解石进行了正则振动分析。在Urey-Bra-dley简化力场条件下,作了E类振动的拟合计算,获得的力常数和计算频率分别为:K=5.40,H=0.38,F=1.83(md/A和v_3=1420,v_4=707(cm^(-1))。根据归一化位能分布,从理论上把v_3和v_4分别归属于键伸缩振动和弯曲振动。

In this paper the normal vibration analysis of calcite has been made withthe GF-matrix method presented by Wilson. Under the condition of Urey-Bradley force field, the fitted force constants,. are: K=5.40, H=0.38 andF=1.83(md/A), and the calculated frequencies are: v_3=1420 and v_4=707(cm^(-1)). Based on potential energy distribution, v_3 and v_4 are assigned to stret-ching vibration and bend vibration, respectively.