Buren Bayaer, Chen Maodu
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, China.
Molecules. 2022 May 3;27(9):2912. doi: 10.3390/molecules27092912.
Due to the extremely large de Broglie wavelength of cold molecules, cold inelastic scattering is always characterized by the time-independent close-coupling (TICC) method. However, the TICC method is difficult to apply to collisions of large molecular systems. Here, we present a new strategy for characterizing cold inelastic scattering using wave packet (WP) method. In order to deal with the long de Broglie wavelength of cold molecules, the total wave function is divided into interaction, asymptotic and long-range regions (IALR). The three regions use different numbers of ro-vibrational basis functions, especially the long-range region, which uses only one function corresponding to the initial ro-vibrational state. Thus, a very large grid range can be used to characterize long de Broglie wavelengths in scattering coordinates. Due to its better numerical scaling law, the IALR-WP method has great potential in studying the inelastic scatterings of larger collision systems at cold and ultracold regimes.
由于冷分子的德布罗意波长极大，冷非弹性散射总是用时不变紧密耦合（TICC）方法来表征。然而，TICC方法难以应用于大分子系统的碰撞。在此，我们提出一种使用波包（WP）方法表征冷非弹性散射的新策略。为了处理冷分子的长德布罗意波长，总波函数被划分为相互作用、渐近和长程区域（IALR）。这三个区域使用不同数量的转动 - 振动基函数，特别是长程区域，它仅使用一个对应于初始转动 - 振动状态的函数。因此，可使用非常大的网格范围来在散射坐标中表征长德布罗意波长。由于其更好的数值标度律，IALR - WP方法在研究冷和超冷状态下较大碰撞系统的非弹性散射方面具有巨大潜力。
