Phenol, a ubiquitous component of industrial effluents, is a common pollutant of water resources and a serious threat to fish.The present work demonstrates that a significant amount of phenol is retained by various ti...Phenol, a ubiquitous component of industrial effluents, is a common pollutant of water resources and a serious threat to fish.The present work demonstrates that a significant amount of phenol is retained by various tissues of the common carp.Cyprinus carpio.and the snake-headed murrel.Channa punclatus.The rate of [^(14)C] phenol accumulation was higher in the carp than in the murrel.It is suggested that retention of phenol in the brain and ovary may seriously afiect the reproductive potential of the fish. 1990 Academic Press.Inc.展开更多
使用SAC/SAC-CI方法,利用D95、D95(d)、6-311g以及6-311g(d)等基组,对Li2分子的基态(X1∑g+)、第一激发态(A1∑u+)及第二激发态(B1∏u)的平衡结构和谐振频率进行了优化计算。通过对四个基组的计算结果的比较,得出了D95(d)基组为四个基...使用SAC/SAC-CI方法,利用D95、D95(d)、6-311g以及6-311g(d)等基组,对Li2分子的基态(X1∑g+)、第一激发态(A1∑u+)及第二激发态(B1∏u)的平衡结构和谐振频率进行了优化计算。通过对四个基组的计算结果的比较,得出了D95(d)基组为四个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X1∑g+)、SAC-CI的GSUM方法对激发态(A1∑u+和B1∏u)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X1∑g+)、第一激发态(A1∑u+)和第二激发态(B1∏u)相对应的光谱常数(Be,αe,ωe和ωexe),结果与实验数据较为一致。其中,基态、第一激发态与实验数据吻合得非常好。展开更多
文摘Phenol, a ubiquitous component of industrial effluents, is a common pollutant of water resources and a serious threat to fish.The present work demonstrates that a significant amount of phenol is retained by various tissues of the common carp.Cyprinus carpio.and the snake-headed murrel.Channa punclatus.The rate of [^(14)C] phenol accumulation was higher in the carp than in the murrel.It is suggested that retention of phenol in the brain and ovary may seriously afiect the reproductive potential of the fish. 1990 Academic Press.Inc.
文摘使用SAC/SAC-CI方法,利用D95、D95(d)、6-311g以及6-311g(d)等基组,对Li2分子的基态(X1∑g+)、第一激发态(A1∑u+)及第二激发态(B1∏u)的平衡结构和谐振频率进行了优化计算。通过对四个基组的计算结果的比较,得出了D95(d)基组为四个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X1∑g+)、SAC-CI的GSUM方法对激发态(A1∑u+和B1∏u)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X1∑g+)、第一激发态(A1∑u+)和第二激发态(B1∏u)相对应的光谱常数(Be,αe,ωe和ωexe),结果与实验数据较为一致。其中,基态、第一激发态与实验数据吻合得非常好。
