1) potential-energy curve
势能曲线，位能曲线
2) potential energy curve
势能曲线
1.
Studies on the full vibrational energy spectra and potential energy curves for ground state of fluorine hydrogen HF and its cation HF+;
氟化氢分子HF及其离子HF~+基态电子态的完全振动能谱和势能曲线的精确研究
2.
The interaction potential energy curves of Li+ and HC2n-have also been calculated.
应用密度泛函理论(DFT)和多体微扰理论(MP2),对Li+与线性碳链HC2n-形成的体系HC2nLi(n=1~8,C∞v)的平衡几何构型、谐振动频率、第一绝热电离能和结合能进行了研究并计算了HC2n-与Li+之间相互作用的势能曲线。
3.
The different geometrical structures and potential energy curves of the molecule PuH_3 are calculated with the discrete variational method(DVM),which is based upon the density functional theory.
基于密度泛函理论的全数值自洽场计算方法———离散变分方法(DVM),数值解相对论Dirac方程,在自由的钚原子和氢原子波函数的数值基及原子能级基础上计算了PuH3分子的不同几何结构及势能曲线。
3) potential curve
势能曲线
1.
The calculated results of thepotential well parameters and the potential curve are in 8ood agreement with published experimentedda
势阶参数和势能曲线的计算结果与实验数据较好地符合。
2.
The QCISD(T) and QCISD method is applied to scan the potential curves for X~2Πstates of SH(D) and OH(D) molecule with 6-311++G(3df,2pd) basis set,respectiv
本文前几部分在简单介绍与分子势能函数研究相关基础理论知识和计算方法的基础上,通过计算、分析比较,在n=3的Murrell-Sorbie解析势能函数的基础上,首次得到了能够正确描述双原子分子特殊势能曲线的n=9的Murrell-Sorbie解析势能函数。
4) Potential energy curves
势能曲线
1.
The potential energy curves for the ground state of SO and ClO molecules as well as their corresponding molecular ions have been computed using the multi-reference configuration interaction(MRCI)method with aug-cc-PVXZ(X=D,T,Q)basis sets.
采用从头计算的多参考组态相互作用方法和含扩散基的3个基组aug-cc-PVXZ(X=D,T,Q)计算了SO和ClO分子及其分子离子的势能曲线,确定了平衡几何结构、离解能,并采用Feller拟合递推方法得到了基函数为无穷大计算水平值。
2.
It is proved that the potential energy curves of N 2 molecular dimer with D 2h symmetry group have an excimer like a 1B 2g→a 1B 3u transition.
理论上通过从头算法 (abinitio)计算强相互作用的N2 分子二聚物可能存在的 6种点群构型的势能曲线 ,证明N2 分子二聚物以D2h 对称群构型存在 ,且存在电偶极允许的类准分子跃迁a1B2 g →a1B3u,并计算了a1B2 g →a1B3u 跃迁的荧光谱。
3.
In the present paper, the potential energy curves (PECs) of the ground electronic state (1Σ+) and three low-lying excited electronic states (3Σ,1Π,3Π) of the three systems have been calculated using high-level ab initio method (the multireference configuration interaction method) by employing different basis sets.
本文利用高精度的从头计算(ab initio)方法-多参考组态相互作用方法,采用多种基函数组,计算了这三个体系基电子态(1Σ+)和三个低激发电子态(3Σ,1Π,3Π)的势能曲线。
5) potential curve
位能曲线
1.
All transition states, activation energies and potential curves of four possible reaction paths were obtained.
求得可能的四种不同热解反应通道的过渡态、活化能和位能曲线,发现其热解引发步骤为五元环上侧链N—NO2键的均裂。
2.
The potential curves of thermal decomposition for 1,1′-dimethy-5, 5′-azotetrazole (1,1′-DM-5,5′-AT) and 2,2′-dimethyl-5,5′-azotetrazole (2,2′-DM-5,5′-AT) were calculated by use of ab initio calculation of quantum chemistry method, their decomposition mechanisms were explored.
采用量子化学从头算方法全优化计算了1,1′二甲基5,5′偶氮四唑(1,1′DM5,5′AT)和2,2′二甲基5,5′偶氮四唑(2,2′DM5,5′AT)热分解反应位能曲线,探讨了它们的热分解机理。
3.
The potential curve on chemical adsorption of benzene on Pt was worked out by computing full-optimally with density functional B3LYP/LanL2DZ method from Gaussian 98(A.
9版)程序密度泛函方法全优化计算了苯与Pt化学吸附作用的位能曲线。
6) CN potential curves
CN势能曲线
补充资料：势能曲线
分子式：
CAS号：
性质：在胶体稳定性研究中表示胶体粒子在相互接近时粒子间的相互作用能量（φ）随粒子间距离（D）变化的曲线。相互作用能量φ由吸引能φA和排斥能φR组成。在构成势能曲线时以φA为负值、φR为正值。当粒子相距较远或相距很近时，一般吸引能占优势，总相互作用能φ为负值。在中等大小的距离，有可能φR大于φA，总相互作用能φ为正值，于是热能曲线出现一个峰，这称为热垒（potential barrier）。势垒的存在是胶体有一定稳定性的原因，势垒的高低决定了胶体稳定性的大小。
CAS号：
性质：在胶体稳定性研究中表示胶体粒子在相互接近时粒子间的相互作用能量（φ）随粒子间距离（D）变化的曲线。相互作用能量φ由吸引能φA和排斥能φR组成。在构成势能曲线时以φA为负值、φR为正值。当粒子相距较远或相距很近时，一般吸引能占优势，总相互作用能φ为负值。在中等大小的距离，有可能φR大于φA，总相互作用能φ为正值，于是热能曲线出现一个峰，这称为热垒（potential barrier）。势垒的存在是胶体有一定稳定性的原因，势垒的高低决定了胶体稳定性的大小。
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