Single-active-electron potentials for molecules in intense laser fields
Single-active-electron potentials for molecules in intense laser fields
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DOI：
10.1103/physreva.81.033416
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发表时间：
2010-03-01
影响因子：
2.9
通讯作者：
Madsen, L. B.
中科院分区：
文献类型：
--
作者：
Abu-Samha, M.;Madsen, L. B.
单活性电子的潜力计算选定的分子，并产生正确的渐近行为的分子波函数。从波函数中提取渐近展开系数，并用于计算分子隧道理论中依赖于质子数的电离产率。分子隧穿理论的预测基准从头计算的基础上的单活性电子近似的时间依赖性薛定谔方程的解决方案。
Single-active-electron potentials are computed for selected molecules, and molecular wave functions with the correct asymptotic behavior are produced. Asymptotic expansion coefficients are extracted from the wave functions and used to compute alignment-dependent ionization yields from molecular tunneling theory. The predictions of molecular tunneling theory are benchmarked by ab initio calculations based on the solution of the time-dependent Schrodinger equation within the single-active-electron approximation.