Hartree-Fock法计算氨基酸和碱基的电磁参数  

Calculation of the electromagnetic parameters of amino acids and bases based on Hartree-Fock model

作　　者：徐向刚[1] 王悟夷[2] 万家义[1] 刘力维[1] 程秋玲[1] 黄可[1] 

机构地区：[1]四川大学化学学院,四川成都610064 [2]电子科技大学物理电子学院,四川成都610054

出　　处：《化学研究与应用》2003年第5期617-619,共3页Chemical Research and Application

摘　　要：利用量子化学中Hartree Fock模型计算并讨论了氨基酸、碱基分子的偶极矩、转动频率、极化率等,结果表明氨基酸偶极矩的相对大小与分子中的特征基团R的授受电子能力一致,这些分子大多数都具有较大的偶极矩,分子的转动能谱都处在微波频段,并且这些分子在x(y、z)方向都有其本身特有的转动常数。能量与其转动能级差相同的微波有可能通过使分子被激发从而引发生物效应,该结论为寻找微波生物效应的作用位点提供了一定理论依据。The dipole moments and rotational frequencies of amino acids and bases were calculated using Hartree-Fock model of quantum chemistry. The results indicated that most of these molecules have bigger dipole moments, and the rotational spectra fall into the band of microwave. The rotational frequecies are different at x,y and z direction of each molecule.By exciting the rotational energy of these molecules, microwave can produce bio-effect. These conclusions provided a strong evidence to search the targets of microwave bio-effect.

关 键 词：Hartree-Fock法 计算 氨基酸 碱基 电磁参数 偶极矩 转动频率 微波 

分 类 号：O623.736[理学—有机化学] O641.121[理学—化学]