CAJ | 학술논문

本文应用 Gaussian03 程序包中提供的完全活性空间自洽场 (CASSCF) 方法,采用标准基组 6-311++G(3d,2p) 对 BH 分子X1∑+和B1∑+态势能曲线进行了单点能计算.在此基础上,利用相关理论将计算结果拟合到 Murrell-Sorbie函数得到了与各电子态相对应的光谱常数和力常数,并将计算结果与实验和其他理论结果进行了比较.同时,我们还利用光谱常数与力常数以及 Murrell-Sorbie函数之间的关系计算了与实验光谱数据相对应的力常数和 Murrell-Sorbie 函数,并与CASSCF结果进行了比较得出了一些有价值的结论.最后,对于具有双极小值的B1∑+态给出了更精确的定量的信息.
본문응용 Gaussian03 정서포중제공적완전활성공간자흡장 (CASSCF) 방법,채용표준기조 6-311++G(3d,2p) 대 BH 분자X1∑+화B1∑+태세능곡선진행료단점능계산.재차기출상,이용상관이론장계산결과의합도 Murrell-Sorbie함수득도료여각전자태상대응적광보상수화력상수,병장계산결과여실험화기타이론결과진행료비교.동시,아문환이용광보상수여력상수이급 Murrell-Sorbie함수지간적관계계산료여실험광보수거상대응적력상수화 Murrell-Sorbie 함수,병여CASSCF결과진행료비교득출료일사유개치적결론.최후,대우구유쌍겁소치적B1∑+태급출료경정학적정량적신식.
A Complete Active Space Self-Consistent Field (CASSCF) method with the standard basis set 6-311++G(3d,2p) in the Gaussian03 program package is applied to calculate the potential energy curves for X1∑+ and B1∑+ states of BH molecule.We use the correlative theory to obtain the spectroscopy constants and force constants for these two states by way of fitting the computational results into the Murrell-Sorbie function.Simultaneously,we also calculate the force constants and the Murrell-Sorbie function which correspond to the experimental spectroscopy data by means of the relations among the spectroscopy data,the force constants and the Murrell-Sorbie function.Some valuable conclusions are obtained by comparing the CASSCF results with the experimental results. Finally,for the double minimum potential energy curve of the B1∑+ state,some more accurate quantitative information is given in this paper.