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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Conical intersections involving the dissociative (1)pi sigma* state in 9H-adenine: a quantum chemical ab initio study
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Conical intersections involving the dissociative (1)pi sigma* state in 9H-adenine: a quantum chemical ab initio study

机译：涉及9H-腺嘌呤中解离性（1）pi sigma *状态的圆锥形交叉点：量子化学从头算研究

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摘要

The conical intersections of the dissociative (1)pi sigma* excited state with the lowest (1)pi pi* excited state and the electronic ground state of 9H-adenine have been investigated with multireference electronic structure calculations. Adiabatic and quasidiabatic potential energy surfaces and coupling elements were calculated as a function of the NH stretch coordinate of the azine group and the out-of-plane angle of the hydrogen atom, employing MultiReference Configuration-Interaction (MRCI) as well as Complete-Active-Space Self-Consistent-Field (CASSCF) methods. Characteristic properties of the (1)pi pi* - (1)pi sigma* and (1)pi sigma* - S-0 conical intersections, such as the diabatic-to-adiabatic mixing angle, the geometric phase of the adiabatic electronic wavefunctions, the derivative coupling, as well as adiabatic and diabatic transition dipole moment surfaces were investigated in detail. These data are a prerequisite for future quantum wavepacket simulations of the photodissociation and internal-conversion dynamics of adenine.
机译：通过多参考电子结构计算研究了离解性（1）pi sigma *激发态与最低（1）pi pi *激发态和9H-腺嘌呤的电子基态的圆锥形交点。使用MultiReference Configuration-Interaction（MRCI）和Complete-Active，计算了绝热和准绝热势能表面和耦合元素，其取决于嗪基团的NH拉伸坐标和氢原子的平面外角的函数空间自洽字段（CASSCF）方法。 （1）pi pi *-（1）pi sigma *和（1）pi sigma *-S-0圆锥形交点的特征，例如，绝热至绝热混合角，绝热电子波函数的几何相位，详细研究了导数耦合以及绝热和绝热过渡偶极矩表面。这些数据是未来对腺嘌呤的光解离和内部转化动力学进行量子波包模拟的前提条件。

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