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Using DFT method, Theoretical study was performed at B3LYP/6-311++G~(**) level to get the ground state geometries of the complexes and photodissociation fragments. 利用密度泛函理论,使用从头算方法,在B3LYP/6-311++G~(**)水平下,优化得到各个络合物的基态构型以及光解碎片的稳定结构。
Being at an energy level higher than the ground state. 受激发的处于高于基态的能量级的
Using the latter (GGA) very good results for molecular geometries and ground state energies have been achieved. 利用GGA可以得到很好的分子结构和基态能的计算结果。
There is a stable ground state of the atom. 原子有一个稳定的基态。
The ground state of hydrogen is stable for an indefinitely long period of time. 基态氢可以在无限长的时期内处于稳定状态。
Molecules excited electronically, are unstable relative to the ground state. 相对于基态来说，电子被激发了的分子是不稳定的。
The calculated results show that a new stable ground state can be developed on account of spin-phonon coupling. 计算结果表明，自旋-声子耦合相互作用可以使系统建立一个新的稳定基态。
Otherwise the ground state glueball would be stable againest strong interaction which is not true! 这就是说，人们会先验地把自旋为2的粒子跟传递引力的粒子联系起来。
Theoretical Study on hyperfine splitting of ground state of hydrogenlike ions[J]. 引用该论文罗月娥;董晨钟;丁晓彬.
However, the ground state we obtained is a distorted structure of a bicapped pentaprism. 然而，我们获得的基态结构是一种扭曲的带两个帽子原子的五棱柱。
In order to obtain molecule-based magnets, the first important step is to synthesize molecular entities with a large spin in the ground state. 作者结合本课题组的工作，总结了合成高自旋基态分子的几种重要模型，包括磁轨道正交、旋极化、正规自旋态及自旋失措模型。
Bohr radius was the radius of the circle in which the electron moved in the ground state of the hydrogen atom, according to the Bohr theory. 根据玻尔理论，玻尔半径是在基态氢原子中电子运动的圆周半径。
How to decide atomic ground state problem has been studied based on lowest energy principle, Hund rule, and Pauli exclusion principle. It is summarized to two methods. 摘要以能量最低原理、洪特定则和泡利不相容原理为依据，对原子基态的确定问题进行了研究，得到了公式法和图表法两种确定原子基态的方法。
If two superconductors, both in BCS ground state, are coupled together, the coupled system is also in SU(2) coherent state. 若两块处在BCS超导基态的超导体耦合在一起,则体系仍处在SU(2)相干态,且在一定条件下为定态超辐射态。
The reactions of O(3P)with ground state CH2NH(s)were investigated using B3LYP,MP2(full),and QCISD methods using 6-311G(d,p)and aug-cc-pVDZ basis sets. 采用B3LYP、MP2(full)和QCISD三种方法在6-311G(d;p)和aug-cc-pVDZ基组水平上对三线态O(3P)原子与CH2NH(s)的反应进行了详细的理论研究.
In general almost all the population are trapped in the ground state when the parameters are badly matched as if there is no fields. 研究发现粒子布居的变化强烈的依接R曲i频率和失谐量。一般的，当参数选取不当时，几乎所有的粒子都被捕获在基态，就象不存在激光场一样。
Based on the Bethe ansatz method, the explicit ground state is got for the full physical regime from the Tonks limit to the strong attractive limit. 运用Bethe ansatz方法,我们得到系统在整个物理区域(从强吸引极限到Tonks极限)的精确基态解。
The ground state energy and the wave function of a linear harmonic oscillator are solved by Euler equation comforted to functional extremum. 利用泛函极值满足的Euler方程 ;解出了线性谐振子的基态能量和波函数 .
The ground state structure and vibrational frequencies of H8TPyP6+ were calculated using density functional theory (DFT) at the B3LYP/6-31G* level. 采用密度泛函理论(DFT)方法在B3LYP/6-31G*水平上优化H8TPyP6-的基态几何结构并计算了振动光谱。
A simple method is applied to calculate the value of energy in the ground state for an atom of helium, and calculated value is exacter. 用一种较简单的方法计算了氦原子基态的能量,在微扰法的基础上,对一级微扰项进行修正,用变分法所得到的波函数作为零级波函数,得到的结果较用微扰法、简单变分法的精确。