排序方式: 共有7条查询结果,搜索用时 7 毫秒
1
1.
Electronic Curves Crossing in Methyl Iodide by Spin--Orbit Ab Initio Calculation 总被引:1,自引:0,他引:1 下载免费PDF全文
An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using spin-orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves and optimized effective curves of low-lying states, including spin-orbit coupling and relativistic effects, are calculated. The spin-orbit electronic curve crossing between ^3Qo+ and ^1Q1, and the shadow minimum in potential energy curve of ^3Qo+ at large internuclear distance are found in both sets of the curves according to the present calcu- lations. The crossing position is in the range of Re-1 = 0.2370 3:0.0001 nm. Comparisons with other reports are presented. 相似文献
2.
3.
采用考虑相对论效应的6-311G**全电子基组与多参考微扰理论, 计算了该分子的包含自旋-轨道耦合效应的垂直激发能和基态、激发态C—I键解离势能曲线. 理论计算发现, 势能曲线33A'与11A', 21A'出现交叉, 交叉区域在C—I键长为0.241 nm附近; 基态11A'到激发态33A'(3Q0)的垂直激发能为4.658 eV, 与实验值4.662 eV非常吻合. 讨论了C2F5I分子作为碘激光介质的可行性. 相似文献
4.
采用考虑相对论效应的6—311G^**全电子基组与多参考微扰理论,计算了该分子的包含自旋-轨道耦合效应的垂直激发能和基态、激发态C—I键解离势能曲线.理论计算发现,势能曲线3^3A"与1^1A",2^1A'出现交叉,交叉区域在C—I键长为0.241nm附近;基态1^A'到激发态3^3A"(^3Q0)的垂直激发能为4.658eV,与实验值4.662eV非常吻合.讨论了C2F5I分子作为碘激光介质的可行性. 相似文献
5.
Spin--orbit ab initio curves of 80Se2+ ion and theassignment of photoelectron spectra of 80Se2 molecule 下载免费PDF全文
This paper carries out ab initio calculations to study the ^80Se2(X^3Σg^-) state and ^80Se2^+(X^2Πg), ^80Se2^+(a^4Πg) states by using completed active space self-consistent field and multi-reference second order perturbation theory. The electronic curves of these states including spin-orbit coupling are calculated, and then the spectroscopic parameters are obtained. The photoelectron spectra of ^80Se2 molecule in gas phase are assigned according to Franck-Condon analysis based on calculated potential energy curves. The ionization energies of ^80Se2 molecule are determined by the present calculation. 相似文献
6.
7.
1