Theoretical Study of Internal Conversion Decay Rates Associated with the Three Lowest Singlet Electronic States in Pyrazine

Reza Islampour; Mahsa Miralinaghi

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Theoretical Study of Internal Conversion Decay Rates Associated with the Three Lowest Singlet Electronic States in Pyrazine

机译：与吡嗪的三个最低单重态电子态相关的内部转换衰减率的理论研究

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The general expressions we recently derived for calculating internal conversion decay rate constants between two adiabatic and between two diabatic displaced-distorted-rotated harmonic potential energy surfaces (including all vibrational modes) are now applied to determine the decay rate constants of 1B2u(Ц*)f1B3u(n*),1B2u(Ц*)f1Ag, and 1B3u(n*)f1Ag internal conversions in pyrazine molecule. The minimal models with respect to the number and the types of vibrational modes are investigated for these processes. An exact expression for the adiabatic vibrational frequencies of the coupling modes in terms of interstate coupling constants and the parameters determining the diabatic potential energy surfaces are also derived.

机译：我们最近导出的用于计算两个绝热之间以及两个非绝热位移-扭曲-旋转谐波势能面（包括所有振动模式）之间的内部转换衰减率常数的一般表达式现在用于确定1B2u（Ц*）的衰减率常数吡嗪分子中的f1B3u（n *），1B2u（Ц*）f1Ag和1B3u（n *）f1Ag内部转化。对于这些过程，研究了关于振动模式的数量和类型的最小模型。还根据状态间耦合常数和确定非绝热势能面的参数，得出了耦合模式绝热振动频率的精确表达式。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第11期|共10页
作者
Reza Islampour; Mahsa Miralinaghi;
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正文语种 eng
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关键词
Internal Conversion; Singlet Electronic States; Pyrazine;

机译：内部转换;单电子态;吡嗪;

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1. Theoretical Study of Internal Conversion Decay Rates Associated with the Three Lowest Singlet Electronic States in Pyrazine [J] . Reza Islampour, Mahsa Miralinaghi The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第11期

机译：与吡嗪的三个最低单重态电子态相关的内部转换衰减率的理论研究
2. RATE CONSTANTS FOR THE DECAY AND REACTIONS OF THE LOWEST ELECTRONICALLY EXCITED SINGLET STATE OF MOLECULAR OXYGEN IN SOLUTION - AN EXPANDED AND REVISED COMPILATION [Review] [J] . Wilkinson F., Ross AB., Helman WP. Journal of Physical and Chemical Reference Data . 1995,第2期

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6. Pyrazine-Based Blue Thermally Activated Delayed Fluorescence Materials: Combine Small Singlet–Triplet Splitting With Large Fluorescence Rate [O] . Junyuan Liu, Keren Zhou, Dan Wang, 1970

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机译：螺旋杂交化对2,2-二烷基萘烷-1,3-二苯甲酯-1,3-二苯甲酸盐-1,3-二苯甲酸盐 - 三种三重型能量间隙的影响，对单态1,3-二苯基衍生物的实验电子吸收光谱。分配最低能量电子Tra

Theoretical Study of Internal Conversion Decay Rates Associated with the Three Lowest Singlet Electronic States in Pyrazine

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