INDUCTION OF RADIATIVE FORBIDDEN TRANSITIONS IN AN OXYGEN MOLECULE IN O-2-H2O COLLISION COMPLEXES

Shchepin A. S.; Peshkova T. V.; Peshkov S. A.

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INDUCTION OF RADIATIVE FORBIDDEN TRANSITIONS IN AN OXYGEN MOLECULE IN O-2-H2O COLLISION COMPLEXES

机译：诱导O-2-H2O碰撞复合物中氧分子中的辐射禁止过渡

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By the DFT/B3LYP method the equilibrium structures of oxygen complexes with water are calculated in various geometric conformations with symmetries C-2v and C-s. By the MRCI/CASSCF method potential energy surface cross-sections of the (1.3)[O-2-H2O] complexation reaction are constructed. With taking into account the spin-orbit coupling, the forbidden transition moments a(1)Delta(g)-X-g(3)Sigma(-)(g), b(1)Sigma(+)(g)-a(1)Delta(g), c(1)Sigma(-)(u)-a(1)Delta(g), A(3)Sigma(+)(u)-X-3 Sigma(-)(g) of the complexes are calculated and changes in their intensities at different geometric configurations of the complex are revealed.

机译：通过DFT / B3LYP方法用水量C-2V和C-S的各种几何构象计算氧气配合物的平衡结构。通过MRCI / CASSCF方法（1.3）[O-2-H2O]络合反应的势能表面横截面构建。考虑到旋转轨道耦合，禁止的转变矩A（1）δ（g）-xg（3）sigma（ - ）（g），b（1）sigma（+）（g） - a（1 ）δ（g），c（1）sigma（ - ）（ - ）（u）-a（1）Δ（g），a（3）sigma（+）（u）-x-3 sigma（ - ）（g）计算复合物，并揭示了复合物的不同几何配置的强度变化。

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来源
《Journal of structural chemistry》 |2017年第3期|共6页
作者
Shchepin A. S.; Peshkova T. V.; Peshkov S. A.;
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作者单位

Orenburg State Univ Orenburg Russia;

Orenburg State Univ Orenburg Russia;

Orenburg State Univ Orenburg Russia;

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正文语种 eng
中图分类结构化学;
关键词
collision complexes; oxygen excited states; potential energy surface (PES);

机译：碰撞复合物;氧气兴奋状态;潜在的能量表面（PE）;

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专利

1. INDUCTION OF RADIATIVE FORBIDDEN TRANSITIONS IN AN OXYGEN MOLECULE IN O-2-H2O COLLISION COMPLEXES [J] . Shchepin A. S., Peshkova T. V., Peshkov S. A. Journal of structural chemistry . 2017,第3期

机译：诱导O-2-H2O碰撞复合物中氧分子中的辐射禁止过渡
2. THE FORBIDDEN RADIATIVE TRANSITIONS WITH DELTA-S=+/-1 IN SMALL HOMONUCLEAR DIATOMIC MOLECULES [J] . Bhattacharyya S., Bhattacharyya DK. The Journal of Chemical Physics . 1997,第4期

机译：小全核质子分子中Δ-S= + /-1的禁止辐射跃迁
3. Electrospray ionization studies of transition-metal complexes of 2-acetylbenzimidazolethiosemicarbazone using collision-induced dissociation and ion-molecule reactions [J] . Bhaskar G, Chary MA, Kumar MK, Rapid Communications in Mass Spectrometry: RCM . 2005,第11期

机译：利用碰撞诱导离解和离子分子反应对2-乙酰基苯并咪唑硫代半碳carb过渡金属配合物的电喷雾电离研究
4. Evaluation of forbidden-transition dipole moments of quasi-rigid molecules in limiting ordering schemes of vibrational-rotational interactions: numerical example for the CH4 molecule [C] . V.M. Mikhailov, Institute of Atmospheric Optics, Tomsk, International symposium on atmospheric and ocean optics . 1998

机译：在振动-旋转相互作用的有限排序方案中评估准刚性分子的禁跃偶极矩：CH4分子的数值示例
5. Calculation of forbidden-doublet separations and intensity of allowed and forbidden-hyperfine transitions in the EPR spectrum of transition-metal complexes. [D] . Mbaebie, Kingsley Okwuchukwu. 1989

机译：在过渡金属配合物的EPR谱中计算双峰分离和允许的和禁止的超精细转变的强度。
6. Magnetic circular dichroism of molecules in dense media: Spin-forbidden transitions of carbonyl molecules [O] . Y. H. Yoon, S. T. Lee, S. H. Lin, 1976

机译：稠密介质中分子的磁性圆二色性：羰基分子的自旋禁止跃迁
7. Magnetic circular dichroism of molecules in dense media: Spin-forbidden transitions of carbonyl molecules [O] . Yoon, Y. H., Lee, S. T., Lin, S. H., 1976

机译：稠密介质中分子的磁性圆二色性：羰基分子的自旋禁止跃迁
8. Theoretical Study of the Radiative Lifetime for the Spin-Forbidden Transition a3 Summation of u+ to X1 Summation of g+ in He2. [R] . Chabalowski, C. F., Jensen, J. O., Yarkony, D. R., 1990

机译：自旋禁止跃迁的辐射寿命的理论研究a3 He +中x +的总和与u +的总和。

INDUCTION OF RADIATIVE FORBIDDEN TRANSITIONS IN AN OXYGEN MOLECULE IN O-2-H2O COLLISION COMPLEXES

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