Ab initio calculations of spectroscopic constants for the SH~+ and SD~+ ground states using coupled-cluster theory in combination with the series of correlation-consistent basis sets;
用耦合簇理论及系列相关一致基研究基态SH~+和SD~+的光谱常数(英文)
The spectroscopic constants of 20 kinds of molecule are calculated by using the potential energy function,and all the calculation results are in good agreement with experimental data.
利用该势能函数,计算了20种分子的光谱常数,结果表明所有理论计算值均与实验值符合得非常好。
Hou, to study the accurate vibrational spectroscopic constants and the full vibrational energy spectra of diatomic molecules, is introduced.
第四部分使用代数方法(AM)，根据实验(或量子理论方法)获得的精确振动能级子集合，不使用任何物理模型和数学近似，通过严格求解振动能级的代数方程，获得了BeH~+-X~1∑~+电子态，CO~+-X~2∑~+电子态，F_2~+-X~2∏_g电子态，Li_2~+-X~2∑_g~+电子态和O_2~+-A~2∏_u电子态，这五个双原子分子阳离子体系的精确振动光谱常数和完全振动能谱{E_u}。
The spectroscopic constants of the ground states of AlC+ and SiC+ we obtained match .
计算结果表明,AlC+和SiC+基态的光谱常数与现有的文献结果基本一致。
The spectroscopic constants are calculated and compared with the existing va.
同时计算了CuC+和CuN+基态的光谱常数,并把得到的光谱常数与已有的结果进行了比较。
Comparing these results with those of the corresponding atomic dissociation products,get further the various spectroscopic constants.
选用ＳＴＯ４Ｇ双Ｚｅｔａ扩展基组，用单组态自洽场方法计算了分子轨道，然后作较大规模的组态相互作用计算，得到分子电子态的能量，并与分子的离解产物原子进行比较，进而计算出电子态的各光谱常数。
Based on this,the spectral constants of MgH and MgD molecules at the ground state(X~2∑~+) have been derived.
运用第一性原理,分别使用CCSD(T)和QCISD(T)方法及6-311++G(3df,2pd)基组,经优化计算得到了MgH分子基态(X2∑+)的平衡结构和离解能,然后采用Murrell-Sorbie函数及修正的Murrell-Sorbie函数进行非线性最小二乘法拟合得到势能函数的解析形式,并计算了MgH及MgD基态的光谱常数。
Spectroscopic parameters and potential energy function of the ground state of ArH~+
ArH~+基态的势能函数与光谱常数
Study of Structure and Potential Energy Curve for Ground State of ScF;
ScF分子结构、(X~1∑~+)态势能曲线和光谱常数研究
Ab initio Study on Rovibrational Spectroscopy Constants and Harmonic Force Field of H_3 SiF
H_3 SiF的谐振力场和振转光谱常数的从头算研究
Finally, the spectrum constants were compared with the experimental data and the results are acceptable.
最后，将计算所得光谱常数与实验结果进行了分析对比，结果令人满意。
Study on Determination of Optical Constants and Thickness of Thin Films by Transmission Spectrum Method;
薄膜光学常数和厚度的透射光谱法测定研究
Optical constants of sol-gel derived TiO_2 films characterized by spectroscopic ellipsometry
椭偏光谱法研究溶胶-凝胶TiO_2薄膜的光学常数
Determinate the Rate Constant of Reaction on Acetone and Iodine by Macroproperty
光栅光谱仪测量丙酮碘化反应速率常数
Research on Background-Anomaly Sub-space Model of Hyper(Multi-) spectral Data
高(多)光谱数据的背景-异常子空间模型研究
On Modified Cyclodextrin and Adamantine Derivatives by Fluorescence Titration Method;
荧光光谱滴定法测定修饰环糊精与金刚烷衍生物的稳定常数
Influence of Substitutes on Optical Properties of Phthalocyanine Thin Films Studied with Ellipsometry
用椭圆偏振光谱法研究取代基对酞菁薄膜光学常数的影响
Infrared spectra are exceedingly complex.
红外光谱是非常复杂的。
digital multispectral remote-sensing data
数字多光谱遥感数据
Numerical Simulation of Supercontinuum Generation in High Nonlinear Fiber Pumped at the Normal Dispersion Region
高非线性光纤正常色散区产生超连续谱的数值研究
Study on the Difference of Dissociation Constants and Spectroscopic Property between Magnolol and Honokiol in Ground and Excitation States
厚朴酚、和厚朴酚基态与激发态的电离常数及光谱性质差异的研究
Influence of Radial Deformed on Dielectric Constant and Absorption Spectra of Single-wall Carbon Nanotube
单壁碳纳米管径向形变对介电常数和吸收光谱的影响
Processing of Mass Spectrometric Signal Data and Designe of Spectrograph
质谱信号数据的处理与光谱仪的设计
The Study on the Hyperspectral Database and the Spectral Matching Technique;
光谱数据库的设计及光谱匹配技术研究
The Study on the Spectral Mapping Technique Based on the Hyperspectral Database;
基于高光谱数据库的光谱匹配技术研究