排序方式: 共有17条查询结果,搜索用时 46 毫秒
1.
采用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法优化计算了OH分子基态(X2Π)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理,导出了OH分子基态(X2Π)的合理离解极限,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,αe,ωe和ωeχe),计算结果与实验数据符合得相当好.
关键词:
OH分子
2Π)')" href="#">基态(X2Π)
势能函数 相似文献
2.
运用群论及原子分子反应静力学方法,推导了XY(H,Li,Na)分子基态的电子态及相应的离解极限.并采用密度泛函方法(B3LYP)和二次组态相互作用方法(QCISD)优化计算了XY(H,Li,Na)分子基态的平衡结构、振动频率和离解能.使用QCISD/6-311++G(3df,3pd)方法,对XY(H,Li,Na)分子基态进行了单点能扫描计算,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,αe,ωe和ωexe),计算结果与实验数据符合得相当好. 相似文献
3.
Absolute Generalized Oscillator Strength Profile of Negative Ion Resonance at 8.9 eV in C2F6 下载免费PDF全文
A temporary negative ion resonance at 8.9eV in C2F6 has been clearly identified using angle-resolved electron energy loss spectroscopy at 2.5 keV impact energy, and can be attributed to electron capture into 1^2a1u, 1^2a1g, 2^2a2u, and 1^2eg ,yirtual molecular orbitals. The corresponding absolute generalized oscillator strength profile is found to have a shape characteristic of non-dipole interaction with the maximum K - 0.8 a.u. of momentum transfer. 相似文献
4.
5.
6.
运用群论及原子分子反应静力学方法,推导了XY(H,Li,Na)分子基态的电子态及相应的离解极限.并采用密度泛函方法(B3LYP)和二次组态相互作用方法(QCISD)优化计算了XY(H,Li,Na)分子基态的平衡结构、振动频率和离解能.使用QCISD/6-311++G(3df,3pd)方法,对XY(H,Li,Na)分子基态进行了单点能扫描计算,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,αe,ωe和ωeχe),计算结果与实验数据符合得相当好.
关键词:
组态相关方法
基态
势能函数 相似文献
7.
8.
Absolute Generalized-Oscillator-Strength Measurement of C ls Preionization-Edge Electronic Excitations of C2F6 下载免费PDF全文
Absolute generalized oscillator strengths (GOSs) for the C l s preionization-edge transitions at 295.4eV and 297. 7eV in Perfluoroethane have been determined as functions of energy loss and momentum transfer (K) at impact energy of 2.5keV for the first time. The corresponding GOS profiles have been found to have the characteristic dipole-dominated shapes with a strong maximum at K=0. The spectral features can be interpreted in terms of transitions terminating at the σ^*(C-F) molecular orbital. 相似文献
9.
Absolute generalized oscillator strengths (GOSs) for the two Rydberg excitations at 12.1 eV and 13.5 eV in C2F6 have been determined as functions of energy loss and momentum transfer (K) at impact energy of 2.5 keV. The GOS profiles for these two Rydberg transitions to 3p Rydberg orbital have the characteristic dipole-dominated shapes with a strong maximum at K=0. 相似文献
10.
考虑到有限厚介质的表面热对流,利用格林函数方法理论计算了强激光作用下介质材料的3维温度分布,给出了温升与材料尺寸的关系式及其关系曲线。以单晶硅材料为例进行了模拟计算,结果表明:温升不仅与材料本身的性质(热容,热导率,密度)密切相关,而且还与材料的吸收系数,激光加热参数(功率密度,能量分布,光斑大小,作用时间),以及对流换热系数有关。在激光照射的初始阶段,材料表面温度迅速增加;其后,随着激光照射时间的增加,温度增加量逐步变缓。 相似文献