Hartree-Fock相关论文
此前我们发展了含旋轨耦合（SOC）的闭壳层耦合簇方法[1],这个方法只在求解耦合簇方程时才考虑SOC且所用分子轨道为实的自旋轨道。与在......
原子核是一个复杂的多粒子量子体系,人们对于核子之间的相互作用和性质尚未了解透彻,现有核力多数为有效的唯象模型,模型参数大多......
本文首先采用密度泛函理论(DFT)方法对(HO) NH分子混合团簇的可能构型进行了几何优化和频率分析,得到一些稳定的结构,通过能量和氢......
学位
Theoretical Study on Ionic Liquid Based on 1-Ethyl-3-Methyl- Imidazolium Cation and Hexafluorophosph
The Hartree-Fock and DFT/B3LYP methods have been employed to investigate the electronic structures of l-ethyl-3-methyl-i......
Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium Chlorocuprate (Ⅰ
The Hartree-Fock method has been employed to investigate the electronic structures of EMIM+ (1-ethyl-3-methyl-imidazoliu......
报道了环己烯(C6H10)分子2b和3a轨道电子动量谱的首次研究,并且给出了价轨道的电离能谱信息,实验在非共面对称几何条件下的能量多......
期刊
Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT met......
采用Hartree-Fock和密度泛函理论方法研究1-乙基-3-甲基咪唑阳离子(EMIM+)、PF6-、EMIM+-PF6-离子对。氢原子、碳原子、氮原子、氟......
The electron momentum spectra of outer valence orbitals 9a1+5b2 of thiophene (C4H4S) have been studied by binary (e, 2e)......
Validity of adiabatic assumption is discussed within the constrained Hartree-Fock theory for self-conjugate nucleus 72Kr......
以Ｃｕ－ＺＳＭ－５离子交换分子筛为例，利用Ｈａｒｔｒｅｅ－Ｆｏｃｋ和ＤＦＴ理论，对小分子（ＮＯ，ＣＯ和Ｏ２）在Ｃｕ＋上吸附的空间立体模型进行了优化计算 结果表明，ＣＵ＋与小分子之间形成直线形吸附最为稳定，......
Quantum Chemistry Investigation into the Distribution Properties of 2-Formamido-phenylacrylates in n
Molecular property parameters of 16 2-formamido-phenylacrylates were calculated with Hartree-Fock and DFT methods at six......
QSPR Studies on lgKow and lgKoc of Fluorobenzenes and Property Parameters Based on HF and DFT Calcul
Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based ......
