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idliuqiong金虫 (正式写手)
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[求助]
求助一段计算化学翻译 中译英
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| 在交叉点处,高低自旋态物种具有相同的结构和能量,这些点仅仅是两势能面交叉缝(Crossing Seam)上的一个点,它们是势能面交叉能量较低点,但不能保证绝对是势能面能量最低点。以上所计算确定的势能面交叉点是四重态与六重态势能面之间无相互作用的透热(diabatic)势能面交叉点。事实上,当在不同自旋态势能面交叉点(CP)附近,在自旋-轨道耦合作用下,高自旋态和低自旋态发生混合,反应体系经过非绝热(nonadiabatic)跃迁,并窜越到另一自旋态势能面上,沿着最低能量路径进行。 |
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彬雪幻城
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爱与雨下(金币-5): google翻译，警告一次！ 2011-09-26 08:30:22
爱与雨下(金币-5): google翻译，警告一次！ 2011-09-26 08:30:22
| In the cross-point, high and low spin species with the same structure and energy, these points just two potential energy surface crossing seam on a point, they are less potential energy surface crossing point, but can not guarantee absolute lowest potential energy surface. The above calculation to determine the potential energy surface intersection is four-fold re-state potential energy surface with six no interaction between diathermy potential energy surface crossing point. In fact, when the potential energy surface in different spin crossing point (CP) near the spin - orbit coupling, the high-spin and low spin state mixing of the reaction system through nonadiabatic transitions, and more to flee another spin potential energy surface along the lowest energy path. |
2楼2011-09-25 22:23:49
