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- Abstract: The geometry structures, net charge, frequency and combination energy of alkylamine chloride ionic liquids were calculated successfully by density function theory （DFT）. 文章摘要: 采用密度泛函方法计算了氯化烷基季铵盐离子液体中阴阳离子的几何构型、净电荷、振动频率和结合能等。
- desity functional theory(DFT) 密度泛函理论
- Keywords cryptand;lariat ether;bipyrazole;density functional theory （DFT）; 穴醚;臂式冠醚;双吡唑衍生物;密度泛函理论;
- Keywords Ozone;Fluoromethane;Rate constant;Density function theory（DFT）; 臭氧;氟代甲烷;速率常数;密度泛函理论;
- Keywords Fluorene;Benzoselenadiazole;Density function theory（DFT）; 芴;苯并硒化二唑;密度泛函理论;
- Desity Functional Theory 密度泛函理论
- Keywords 1;2-diselenosquaric acid;ab initio;density functional theory （DFT）;aromaticity;gas-phase acidity; 二硒方酸;从头算;密度泛函理论;芳香性;气相酸性;
- Keywords Nitro-guanidine;Stability;Density functional theory（DFT）;Isomerization; 硝基胍;稳定性;密度泛函;异构化;
- Keywords bimolecular nucleophilic displacement, nitrogen atom, reaction mechanism, density functional theory（DFT）; 双分子亲核取代;氮原子;反应机理;密度泛函;
- Keywords quantum chemical calculation;density functional theory（DFT）;cyclotrisilene;isomerization enery; 量子化学计算;密度泛函理论;环三硅烯;异构化能;
- Keywords gibbsite;density functional theory （DFT）;surface adsorption;small organic molecule; 密度泛函理论;表面吸附;多羟基有机小分子;
- Keywords polyaniline;barium titanate;nucleocapsid structure;silane coupling agent;density functional theory（DFT）; 聚苯胺;钛酸钡;壳核结构;硅烷偶联剂;密度泛函理论;
- Keywords Nitration;Nitronium;Bending;Electron transfer;Density functional theory （DFT）; 硝化反应;硝酰阳离子;弯曲变形;电子转移;密度泛函理论;
- Keywords Density functional theory（DFT）;Calix\bipyrrole;Halide anion;Host-guest Interaction;Hydrogen bond; 密度泛函（DFT）;杯[4]二吡咯;卤素阴离子;主客体相互作用;氢键;
- Keywords ferrocene;sandwich complex;density functional theory（DFT）;nucleus independent chemical shifts（NICS）; 二茂铁;夹心型配合物;密度泛函理论（DFT）;核独立化学位移（NICS）;
- Keywords barrelene;ab initio;density functional theory（DFT）;anti-bicycloaromaticity; 桶烯;从头算;密度泛函理论;反双环芳香性;
- Keywords quantum chemistry;density functional theory（DFT）;structure-activity relationship;pattern recognition; 量子化学;密度泛函理论;构效关系;模式识别;
- Keywords bromopropionic acid;Gas phase elimination;Density functional theory（DFT）;Reaction mechanism; 溴丙酸;气相消除反应;密度泛函理论（DFT）;反应机理;
- Keywords desulfurization;modification;density functional theory （DFT）;basis set; 脱硫;修饰;密度泛函理论;基组;
- Keywords Ytterbium chalcogenide;Density functional theory（DFT）;Relativistic effects; 镱硫属化合物;密度泛函理论;相对论效应;
