4) ab initio calculation
从头计算
1.
Mass spectrum of laser ionized diethyl ether clusters studied with ab initio calculation;
乙醚团簇的激光电离质谱及从头计算
2.
Multiphoton ionization and ab initio calculation studies of O-chlorophenol/water clusters at 355 nm;
355nm激光下邻氯苯酚-水团簇的多光子电离与从头计算研究
3.
Ab initio calculation method of quantum chemistry was used to optimize several typical binary alkali metals silicates model clusters under restricted Hartree-Fock method with 6-31G(d) basis sets.
应用量子化学从头计算方法研究了二元碱金属硅酸盐的精细结构,对典型的系列二元碱金属硅酸盐离子簇模型采用6-31G(d)基组和闭壳层Hartree-Fock(RHF)方法优化构型,并计算了二元碱金属硅酸盐的拉曼光谱,采用硅氧四面体应力指数这一精细结构参数分析和讨论了计算得到的非桥氧高频区对称伸缩振动频率和其拉曼光学活性,以及不同阳离子对该拉曼光学活性的影响。
5) ab initio calculation
从头算
1.
Multiphoton ionization mass spectrum of ammonia-methanol complex cluster and ab initio calculation;
氨与甲醇混合团簇的多光子电离质谱及从头算研究
2.
The multiphoton ionization and ab initio calculation methanol and diethyl ether cluster;
甲醇-乙醚团簇的多光子电离和从头算(英文)
3.
Using the density function theory(DFT) and ab initio calculation,the reaction of CH radical with O2 was studied.
应用量子理论从头算和密度泛函理论(DFT)对双自由基CH(X2Π)与O2(X3∑g-)的反应机理进行了研究。
6) Ab initio method
从头算
1.
Ab initio method with effective core potential (ECP) approximation,has been employed to study the reaction mechanisms of some elementary reactions of the olefin hydroformylation cycle catalyzed by carbonyl cobalt at retricted Hartree Fock(RHF) level.
采用有效核势能近似(ECP)从头算方法,在HF/LANL2DZ水平下研究了羰基钴催化的氢甲酰化反应循环中的羰基插入、H2 氧化加成和脱氢还原系列基元反应步骤的反应机理。
补充资料：远算
1.犹远图。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条