Theoretical study of nonadiabatic interactions, radiative lifetimes and predissociation lifetimes of excited states of BH
Theoretical study of nonadiabatic interactions, radiative lifetimes and predissociation lifetimes of excited states of BH
复制标题
BH激发态非绝热相互作用、辐射寿命和预解离寿命的理论研究
DOI：
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发表时间：
2007
期刊：
影响因子：
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通讯作者：
G. Theodorakopoulos
中科院分区：
文献类型：
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作者：
I. Petsalakis;G. Theodorakopoulos
用从头算方法研究了BH的低电子态及其非绝热相互作用。从头算数据已被包括在随后的计算中，涉及解决复杂的本征值薛定谔方程，以确定这些状态的振动-转动能级的预解离宽度和寿命。其次，以前计算的从头计算数据的里德堡态和它们的非绝热相互作用已被包括在多状态振动计算的3 p和3d复合物在BH和BD。计算结果与BH和BD的3 p和3d谱的实验分析符合得很好。此外，3d态与相邻的4s态的相互作用也被发现是重要的。
Ab initio multireference configuration interaction calculations have been carried out on the lower-lying electronic states of BH and their nonadiabatic interactions. The ab initio data have been included in subsequent calculations involving solution of the complex eigenvalue Schrödinger equation to determine predissociation widths and lifetimes of vibrational-rotational levels of these states. Secondly, previously calculated ab initio data on the Rydberg states and their nonadiabatic interactions have been included in multi-state vibrational calculations on the 3p and 3d complexes in BH and BD. The results are in good agreement with the experimental analysis of the 3p and 3d spectra in BH and BD. Furthermore, interaction of the 3d states with the neighbouring 4s state is also found to be important.