含能材料
含能材料
함능재료
ENERGETIC MATERIALS
2009年
1期
32-35,41
,共5页
徐杨森%卢专%王明良%田德余%刘剑洪
徐楊森%盧專%王明良%田德餘%劉劍洪
서양삼%로전%왕명량%전덕여%류검홍
物理化学%双原子分子%Morse势%密度泛函理论%热容%熵
物理化學%雙原子分子%Morse勢%密度汎函理論%熱容%熵
물이화학%쌍원자분자%Morse세%밀도범함이론%열용%적
physical chemistry%diatomic molecule%Morse potential%density functional theory (DFT)%thermodynamics property
采用密度泛函B3LYP方法在6-311G(d,p)、LANL2DZ-6-311G(d,p)和SDD水平上优化和计算了含金属(Cu,Fe,Pb,Cr,Sn,Ge)双原子分子的平衡几何结构、简谐振动频率和温度在300 K到5000 K时的热容和熵,并采用自编的Fortran程序(基于Morse势函数的方法),计算了上述双原子分子的热容和熵.计算结果表明,基于Morse势函数的方法得到的CuO,CuCl,FeO和CrO的热容和熵,与文献中的结果一致,其中最大偏差为0.7 J·K-1·mol-1; 计算的GeX,SnX和PbX(X=S,Se,Te)的热容和熵与文献值的最大偏差为0.75%.
採用密度汎函B3LYP方法在6-311G(d,p)、LANL2DZ-6-311G(d,p)和SDD水平上優化和計算瞭含金屬(Cu,Fe,Pb,Cr,Sn,Ge)雙原子分子的平衡幾何結構、簡諧振動頻率和溫度在300 K到5000 K時的熱容和熵,併採用自編的Fortran程序(基于Morse勢函數的方法),計算瞭上述雙原子分子的熱容和熵.計算結果錶明,基于Morse勢函數的方法得到的CuO,CuCl,FeO和CrO的熱容和熵,與文獻中的結果一緻,其中最大偏差為0.7 J·K-1·mol-1; 計算的GeX,SnX和PbX(X=S,Se,Te)的熱容和熵與文獻值的最大偏差為0.75%.
채용밀도범함B3LYP방법재6-311G(d,p)、LANL2DZ-6-311G(d,p)화SDD수평상우화화계산료함금속(Cu,Fe,Pb,Cr,Sn,Ge)쌍원자분자적평형궤하결구、간해진동빈솔화온도재300 K도5000 K시적열용화적,병채용자편적Fortran정서(기우Morse세함수적방법),계산료상술쌍원자분자적열용화적.계산결과표명,기우Morse세함수적방법득도적CuO,CuCl,FeO화CrO적열용화적,여문헌중적결과일치,기중최대편차위0.7 J·K-1·mol-1; 계산적GeX,SnX화PbX(X=S,Se,Te)적열용화적여문헌치적최대편차위0.75%.
The thermodynamic properties for some metal-containing(Cu, Fe, Pb, Cr, Sn, Ge) diatomic molecules were studied by density functional theory (DFT) method at B3LYP/6-311G(d,p) and B3LYP/SDD levels and statistical mechanical method based on Morse potential in 300K-5000K. Results show that the heat capacity and entropy obtained CuO, CuCl, FeO and CrO diatomic molecules are in a good agreement with reference data with the deviation of no more than 0.7(J·K-1·mol-1), and the entropy variations for GeX, SnX and PbX (X= S, Se, Te) are less than 0.75% in comparison with the reference data.
