Monte Carlo Simulations of Diffusion in a Coulomb Potential. Applications to Chemically Induced Dynamic Nuclear Polarization (CIDNP)

Martin Goez; Raiiner Heun

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Monte Carlo Simulations of Diffusion in a Coulomb Potential. Applications to Chemically Induced Dynamic Nuclear Polarization (CIDNP)

机译：库仑势中扩散的蒙特卡洛模拟。在化学诱导动态核极化（CIDNP）中的应用

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The diffusion of radical ion pairs was investigated by Monte Carlo simulations of diffusional trajectories using the drift-field approximation and an efficient algorithm for the generation of isotropic diffusional steps. The Fourier cosine and sine transforms of the conditional probability density of first reencounter, which are central quantities in the Freed-Pedersen theory for the calculation of absolute CIDNP intensities, were first obtained numerically. On the basis of these data, and by making use of the characteristic properties of the transforms, model functional were then derived, which approximate both transforms with a negligible error over the range of parameters relevant for CIDNP; six global constants suffice to calculate both sine and cosine transforms.

机译：自由基离子对的扩散是通过使用漂移场近似和产生各向同性扩散阶跃的有效算法的扩散轨迹的蒙特卡洛模拟研究的。首先从数值上获得了第一次重遇的条件概率密度的傅立叶余弦和正弦变换，这是Freed-Pedersen理论中用于计算绝对CIDNP强度的中心量。在这些数据的基础上，并利用变换的特征，可以导出模型函数，该模型在与CIDNP相关的参数范围内以可忽略不计的误差近似估计了两个变换。六个全局常数足以计算正弦和余弦变换。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第45期|共8页
作者
Martin Goez; Raiiner Heun;
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中图分类物理化学（理论化学）、化学物理学;
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1. Monte Carlo Simulations of Diffusion in a Coulomb Potential. Applications to Chemically Induced Dynamic Nuclear Polarization (CIDNP) [J] . Martin Goez, Raiiner Heun The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第45期

机译：库仑势中扩散的蒙特卡洛模拟。在化学诱导动态核极化（CIDNP）中的应用
2. Consecutive Biradicals during the Photolysis of 2,12-Dihydroxy-2,12-dimethylcyclododecanone: Low- and High-Field Chemically Induced Dynamic Nuclear Polarizations (CIDNP) Study [J] . Olga B. Morozova, Yuri P. Tsentalovich, Alexandra V. Yurkovskaya The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第17a20期

机译：2,12-二羟基-2,12-二甲基环十二烷酮光解过程中的连续双自由基：低场和高场化学诱导动态核极化（CIDNP）研究
3. Olefin isomerization via radical-ion pairs in triplet states studied by chemically induced dynamic nuclear polarization (CIDNP) [J] . Goez M, Eckert G Helvetica chimica acta . 2006,第10期

机译：通过化学诱导动态核极化（CIDNP）研究三重态下自由基离子对的烯烃异构化
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Monte Carlo Simulations of Diffusion in a Coulomb Potential. Applications to Chemically Induced Dynamic Nuclear Polarization (CIDNP)

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