新教育时代电子杂志（教师版）
新教育時代電子雜誌（教師版）
신교육시대전자잡지（교사판）
New Education Era
2015年
12期
318-318,329
,共2页
非谐振力场%光谱常数%平衡结构%OClO分子
非諧振力場%光譜常數%平衡結構%OClO分子
비해진력장%광보상수%평형결구%OClO분자
anharmonic force field%spectroscopic constant%equilibrium structure%chlorine dioxide
用从头算方法中的BPW91和B3LYP计算方法结合6-311++G(2df,2pd)和6-311++G(3df,3pd)基组计算了OClO分子的平衡结构、光谱常数和非谐振力场。将计算的分子几何结构、转动常数、振转相互作用常数、四次和六次离心畸变常数与实验值相比较，并预测了分子的三次和四次力常数。计算结果表明用B3PW91方法计算的结果与实验值符合较好，计算结果更具有准确性。
用從頭算方法中的BPW91和B3LYP計算方法結閤6-311++G(2df,2pd)和6-311++G(3df,3pd)基組計算瞭OClO分子的平衡結構、光譜常數和非諧振力場。將計算的分子幾何結構、轉動常數、振轉相互作用常數、四次和六次離心畸變常數與實驗值相比較，併預測瞭分子的三次和四次力常數。計算結果錶明用B3PW91方法計算的結果與實驗值符閤較好，計算結果更具有準確性。
용종두산방법중적BPW91화B3LYP계산방법결합6-311++G(2df,2pd)화6-311++G(3df,3pd)기조계산료OClO분자적평형결구、광보상수화비해진력장。장계산적분자궤하결구、전동상수、진전상호작용상수、사차화륙차리심기변상수여실험치상비교，병예측료분자적삼차화사차력상수。계산결과표명용B3PW91방법계산적결과여실험치부합교호，계산결과경구유준학성。
The equilibrium structure, spectroscopy constants and anharmonic force field of OClO have been calculated at BPW91 and B3LYP levels of theory with two basis sets 6-311++G (2df,2pd) and 6-311++G (3df,3pd), respectively. The computed geometries, rotational constants, vibration-rotation interaction con-stants, quartic and sextic centrifugal distortion constants are compared with the available experimental data. The cubic and quartic force constants are predicted. The calculated results show that the B3PW91 results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from B3LYP.
