Adiabatic Trajectory Approximation: A New General Method in the Toolbox of Mixed Quantum/Classical Theory for Collisional Energy Transfer
Adiabatic Trajectory Approximation: A New General Method in the Toolbox of Mixed Quantum/Classical Theory for Collisional Energy Transfer
复制标题
绝热轨迹近似：混合量子/经典理论工具箱中碰撞能量转移的一种新通用方法
DOI：
10.1021/acs.jpclett.2c03328
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发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Babikov, Dmitri
中科院分区：
文献类型：
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作者：
Mandal, Bikramaditya;Joy, Carolin;Bostan, Dulat;Eng, Alexander;Babikov, Dmitri
提出了一个新版本的MQCT程序，其中包括一个重要的补充，绝热轨迹近似（AT-MQCT），其中经典和量子部分的系统的运动方程解耦。这种方法速度快得多，这使得计算更大的分子系统和更高的碰撞能量比以前可能。AT-MQCT具有通用性，可应用于任何分子+分子的非弹性散射问题。H2O + H2O旋转能量传递的基准研究，一个重要的非对称顶部转子+非对称顶部转子碰撞过程，一个非常困难的问题，不适合处理的其他代码存在于社区。我们的结果表明，AT-MQCT代表了一个可靠的计算工具，预测碰撞能量转移之间的个人旋转状态的两个分子，这是有效的所有组合的状态对称性（如paraandorthostates的每个碰撞伙伴）。
A new version of the MQCT program is presented, which includes an important addition, adiabatic trajectory approximation (AT-MQCT), in which the equations of motion for the classical and quantum parts of the system are decoupled. This method is much faster, which permits calculations for larger molecular systems and at higher collision energies than was possible before. AT-MQCT is general and can be applied to any molecule + molecule inelastic scattering problem. A benchmark study is presented for H2O + H2O rotational energy transfer, an important asymmetric-top rotor + asymmetric-top rotor collision process, a very difficult problem unamenable to the treatment by other codes that exist in the community. Our results indicate that AT-MQCT represents a reliable computational tool for prediction of collisional energy transfer between the individual rotational states of two molecules, and this is valid for all combinations of state symmetries (such asparaandorthostates of each collision partner).