CAJ | 학술논문

利用密度泛函理论在B3LYP／6‐311＋＋G（d ，p）水平上对苯乙酮分子的几何构型进行了全优化和频率计算，得到了苯乙酮分子的红外光谱和全部振动模式，同时，通过实验测定了苯乙酮分子的红外光谱。通过分析对比发现，理论计算结果与实验测量结果符合的很好。最后，对苯乙酮分子的振动模式进行了归属，并把实验中测得的振动较强的峰归属为苯乙酮分子红外吸收的特征峰。
이용밀도범함이론재B3LYP／6‐311＋＋G（d ，p）수평상대분을동분자적궤하구형진행료전우화화빈솔계산，득도료분을동분자적홍외광보화전부진동모식，동시，통과실험측정료분을동분자적홍외광보。통과분석대비발현，이론계산결과여실험측량결과부합적흔호。최후，대분을동분자적진동모식진행료귀속，병파실험중측득적진동교강적봉귀속위분을동분자홍외흡수적특정봉。
By implying the density functional theory method ,the geometry of acetophenone molecular is fully optimized at the B3LYP/6‐311+ +G(d ,p) level and the frequency is also calculated at the same level .The infrared spectrum and complete vibra‐tional modes of acetophenone molecular are attained .Meanwhile ,the infrared spectrum is obtained by experimental measure‐ments .Through the comparison and analysis ,it is found that the theoretical calculation results meet well with those of experi‐ments .Finally ,the vibrational modes of acetophenone molecule are assigned ,and the strong vibration peaks in the experiment results belong to infrared characteristic peaks of acetophenone molecule .