MÔ PHỎNG SỰ ĐỊNH PHƯƠNG PHÂN TỬ PHI ĐOẠN NHIỆT
Nội dung chính của bài viết
Tóm tắt
Gần đây, các kĩ thuật định hướng phân tử trở thành chủ đề quan tâm trong vật lí phân tử, vật lí trường mạnh, hóa học femto-giây và vật lí atto-giây. Định hướng phi đoạn nhiệt được ưa chuộng vì có thể sắp xếp phân tử trong không gian trong khoảng thời gian ngắn, dưới điều kiện không trường ngoài, tránh ảnh hưởng của laser đến hiện tượng vật lí hoặc hóa học. Do đó, việc phát triển chương trình mô phỏng định hướng phi đoạn nhiệt là cần thiết để kết quả số khớp với quan sát thực nghiệm. Các công cụ hiện có (Oppermann et al., 2012; Sonoda et al., 2018), hoặc chỉ áp dụng cho phân tử cụ thể, hoặc yêu cầu sửa đổi lớn. Chúng tôi cung cấp chương trình mô phỏng định hướng phi đoạn nhiệt cho các phân tử thẳng. Bài báo trình bày mô phỏng tiến hóa gói sóng quay phân tử bằng cách giải phương trình Schrödinger phụ thuộc thời gian và so sánh với các nghiên cứu đã công bố. Một thách thức là xác định tham số khai triển tối ưu để vừa đảm bảo hội tụ nghiệm, vừa tiết kiệm tài nguyên tính toán. Chúng tôi đưa ra phương pháp chọn có hệ thống. Chương trình được đánh giá với , và OCS ở nhiều xung laser và nhiệt độ khác nhau. Chương trình có sẵn tại: https://github.com/DuongDHoangTrong/HCMUE_Alignment.
Từ khóa
tương tác laser-vật chất, phân tử thẳng, định phương phân tử phi đoạn nhiệt, bó sóng quay
Chi tiết bài viết
Tài liệu tham khảo
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Burnett, N. H., Baldis, H. A., Richardson, M. C., & Enright, G. D. (1977). Harmonic generation in CO2 laser target interaction. Applied Physics Letters, 31(3), 172-174. https://doi.org/10.1063/1.89628
Cocker, T. L., Peller, D., Yu, P., Repp, J., & Huber, R. (2016). Tracking the ultrafast motion of a single molecule by femtosecond orbital imaging. Nature, 539(7628), 263-267. https://doi.org/10.1038/nature19816
Eberly, J. H., Javanainen, J., & Rza̧zewski, K. (1991). Above-threshold ionization. Physics Reports, 204(5), 331-383. https://doi.org/10.1016/0370-1573(91)90131-5
Friedrich, B., & Herschbach, D. (1995). Alignment and trapping of molecules in intense laser fields. Physical Review Letters, 74(23), 4623-4626. https://doi.org/10.1103/PhysRevLett.74.4623
Itatani, J., Lavesque, J., Zeidler, D., Niikura, H., Pépin, H., Kieffer, J. C., Corkum, P. B., & Villeneuve, D. M. (2004). Tomographic imaging of molecular orbitals. Nature, 432(7019), 867-871. https://doi.org/10.1038/nature03183
Jiang, C., Jiang, H., Chen, Y., Li, B., Lin, C. D., & Jin, C. (2022). Genetic-algorithm retrieval of the molecular alignment distribution with high-order harmonics generated from transiently aligned CO2 molecules. Physical Review A, 105(2). https://doi.org/10.1103/PhysRevA.105.023111
Jin, C., Le, A. T., Zhao, S. F., Lucchese, R. R., & Lin, C. D. (2010). Theoretical study of photoelectron angular distributions in single-photon ionization of aligned N2 and CO2. Physical Review A - Atomic, Molecular, and Optical Physics, 81(3), 1-12. https://doi.org/10.1103/PhysRevA.81.033421
Jin, C., Wang, S. J., Zhao, X., Zhao, S. F., & Lin, C. D. (2020). Shaping attosecond pulses by controlling the minima in high-order harmonic generation through alignment of CO2 molecules. Physical Review A, 101(1), 1-12. https://doi.org/10.1103/PhysRevA.101.013429
Loriot, V., Tzallas, P., Benis, E. P., Hertz, E., Lavorel, B., Charalambidis, D., & Faucher, O. (2007). Laser-induced field-free alignment of the OCS molecule. Journal of Physics B: Atomic, Molecular and Optical Physics, 40(12), 2503-2510. https://doi.org/10.1088/0953-4075/40/12/023
Omiste, J. J., Gärttner, M., Schmelcher, P., González-Férez, R., Holmegaard, L., Nielsen, J. H., Stapelfeldt, H., & Küpper, J. (2011). Theoretical description of adiabatic laser alignment and mixed-field orientation: The need for a non-adiabatic model. Physical Chemistry Chemical Physics, 13(42), 18815-18824. https://doi.org/10.1039/c1cp21195a
Oppermann, M., Weber, S. J., & Marangos, J. P. (2012). Characterising and optimising impulsive molecular alignment in mixed gas samples. Physical Chemistry Chemical Physics, 14(27), 9785-9791. https://doi.org/10.1039/c2cp40677b
Péronne, E., Poulsen, M. D., Stapelfeldt, H., Bisgaard, C. Z., Hamilton, E., & Seideman, T. (2004). Nonadiabatic laser-induced alignment of iodobenzene molecules. Physical Review A - Atomic, Molecular, and Optical Physics, 70(6), 1-9. https://doi.org/10.1103/PhysRevA.70.063410
Physikd, F., Friedrich, B., & Herschbach, D. R. (1991). Atoms, Molecules Zeilschrilt and Clusters On the possibility of orienting rotationally cooled polar molecules in an electric field. Molecules and Clusters, 18(153), 153-161.
Pickering, J. D., Shepperson, B., Hübschmann, B. A. K., Thorning, F., & Stapelfeldt, H. (2018). Alignment and Imaging of the CS2 Dimer Inside Helium Nanodroplets. Physical Review Letters, 120(11), 113202. https://doi.org/10.1103/PhysRevLett.120.113202
Pullman, D. P., Friedrich, B., & Herschbach, D. R. (1990). Facile alignment of molecular rotation in supersonic beams. The Journal of Chemical Physics, 93(5), 3224-3236. https://doi.org/10.1063/1.458855
Qin, M., & Zhu, X. (2017). Molecular orbital imaging for partially aligned molecules. Optics and Laser Technology, 87, 79-86. https://doi.org/10.1016/j.optlastec.2016.07.019
Seideman, T. (1995). Rotational excitation and molecular alignment in intense laser fields. The Journal of Chemical Physics, 103(18), 7887-7896. https://doi.org/10.1063/1.470206
Seideman, T. (1997). Molecular optics in an intense laser field: A route to nanoscale material design. Physical Review A - Atomic, Molecular, and Optical Physics, 56(1), R17-R20. https://doi.org/10.1103/PhysRevA.56.R17
Seideman, T., & Hamilton, E. (2005). Nonadiabatic Alignment by Intense Pulses. Concepts, Theory, and Directions. Advances in Atomic, Molecular and Optical Physics, 52(05), 289-329. https://doi.org/10.1016/S1049-250X(05)52006-8
Sinha, M. P., Caldwell, C. D., & Zare, R. N. (1974). Alignment of molecules in gaseous transport: Alkali dimers in supersonic nozzle beams. The Journal of Chemical Physics, 61(2), 491-502. https://doi.org/10.1063/1.1681923
Sonoda, K., Iwasaki, A., Yamanouchi, K., & Hasegawa, H. (2018). Field-free molecular orientation of nonadiabatically aligned OCS. Chemical Physics Letters, 693, 114-120. https://doi.org/10.1016/j.cplett.2018.01.009
Stapelfeldt, H., & Seideman, T. (2003). Colloquium: Aligning molecules with strong laser pulses. Reviews of Modern Physics, 75(2), 543-557. https://doi.org/10.1103/RevModPhys.75.543
Tong, X. M., & Chu, S. I. (1997). Theoretical study of multiple high-order harmonic generation by intense ultrashort pulsed laser fields: A new generalized pseudospectral time-dependent method. Chemical Physics, 217(2-3 SPEC. ISS.), 119-130. https://doi.org/10.1016/s0301-0104(97)00063-3
Tong, X. M., & Chu, S. I. (2000). Time-dependent approach to high-resolution spectroscopy and quantum dynamics of Rydberg atoms in crossed magnetic and electric fields. Physical Review A - Atomic, Molecular, and Optical Physics, 61(3), 4. https://doi.org/10.1103/PhysRevA.61.031401
Torres, R., De Nalda, R., & Marangos, J. P. (2005). Dynamics of laser-induced molecular alignment in the impulsive and adiabatic regimes: A direct comparison. Physical Review A - Atomic, Molecular, and Optical Physics, 72(2), 1–8. https://doi.org/10.1103/PhysRevA.72.023420
Villeneuve, D. M. (2018). Attosecond science. Contemporary Physics, 59(1), 47-61. https://doi.org/10.1080/00107514.2017.1407093
Watson, J. B., Sanpera, A., Lappas, D. G., Knight, P. L., & Burnett, K. (1997). Nonsequential double ionization of helium. Physical Review Letters, 78(10), 1884-1887. https://doi.org/10.1103/PhysRevLett.78.1884
Yang, Z., & Zhou, X. (2006). Effect of Temperature on Alignment of N2 and O2 in Laser Field. Acta Physico - Chimica Sinica, 22(8), 932-936. https://doi.org/10.1016/S1872-1508(06)60041-7
Bashkansky, M., Bucksbaum, P. H., & Schumacher, D. W. (1988). Asymmetries in above-threshold ionization. Physical Review Letters, 60(24), 2458-2461. https://doi.org/10.1103/PhysRevLett.60.2458
Burnett, N. H., Baldis, H. A., Richardson, M. C., & Enright, G. D. (1977). Harmonic generation in CO2 laser target interaction. Applied Physics Letters, 31(3), 172-174. https://doi.org/10.1063/1.89628
Cocker, T. L., Peller, D., Yu, P., Repp, J., & Huber, R. (2016). Tracking the ultrafast motion of a single molecule by femtosecond orbital imaging. Nature, 539(7628), 263-267. https://doi.org/10.1038/nature19816
Eberly, J. H., Javanainen, J., & Rza̧zewski, K. (1991). Above-threshold ionization. Physics Reports, 204(5), 331-383. https://doi.org/10.1016/0370-1573(91)90131-5
Friedrich, B., & Herschbach, D. (1995). Alignment and trapping of molecules in intense laser fields. Physical Review Letters, 74(23), 4623-4626. https://doi.org/10.1103/PhysRevLett.74.4623
Itatani, J., Lavesque, J., Zeidler, D., Niikura, H., Pépin, H., Kieffer, J. C., Corkum, P. B., & Villeneuve, D. M. (2004). Tomographic imaging of molecular orbitals. Nature, 432(7019), 867-871. https://doi.org/10.1038/nature03183
Jiang, C., Jiang, H., Chen, Y., Li, B., Lin, C. D., & Jin, C. (2022). Genetic-algorithm retrieval of the molecular alignment distribution with high-order harmonics generated from transiently aligned CO2 molecules. Physical Review A, 105(2). https://doi.org/10.1103/PhysRevA.105.023111
Jin, C., Le, A. T., Zhao, S. F., Lucchese, R. R., & Lin, C. D. (2010). Theoretical study of photoelectron angular distributions in single-photon ionization of aligned N2 and CO2. Physical Review A - Atomic, Molecular, and Optical Physics, 81(3), 1-12. https://doi.org/10.1103/PhysRevA.81.033421
Jin, C., Wang, S. J., Zhao, X., Zhao, S. F., & Lin, C. D. (2020). Shaping attosecond pulses by controlling the minima in high-order harmonic generation through alignment of CO2 molecules. Physical Review A, 101(1), 1-12. https://doi.org/10.1103/PhysRevA.101.013429
Loriot, V., Tzallas, P., Benis, E. P., Hertz, E., Lavorel, B., Charalambidis, D., & Faucher, O. (2007). Laser-induced field-free alignment of the OCS molecule. Journal of Physics B: Atomic, Molecular and Optical Physics, 40(12), 2503-2510. https://doi.org/10.1088/0953-4075/40/12/023
Omiste, J. J., Gärttner, M., Schmelcher, P., González-Férez, R., Holmegaard, L., Nielsen, J. H., Stapelfeldt, H., & Küpper, J. (2011). Theoretical description of adiabatic laser alignment and mixed-field orientation: The need for a non-adiabatic model. Physical Chemistry Chemical Physics, 13(42), 18815-18824. https://doi.org/10.1039/c1cp21195a
Oppermann, M., Weber, S. J., & Marangos, J. P. (2012). Characterising and optimising impulsive molecular alignment in mixed gas samples. Physical Chemistry Chemical Physics, 14(27), 9785-9791. https://doi.org/10.1039/c2cp40677b
Péronne, E., Poulsen, M. D., Stapelfeldt, H., Bisgaard, C. Z., Hamilton, E., & Seideman, T. (2004). Nonadiabatic laser-induced alignment of iodobenzene molecules. Physical Review A - Atomic, Molecular, and Optical Physics, 70(6), 1-9. https://doi.org/10.1103/PhysRevA.70.063410
Physikd, F., Friedrich, B., & Herschbach, D. R. (1991). Atoms, Molecules Zeilschrilt and Clusters On the possibility of orienting rotationally cooled polar molecules in an electric field. Molecules and Clusters, 18(153), 153-161.
Pickering, J. D., Shepperson, B., Hübschmann, B. A. K., Thorning, F., & Stapelfeldt, H. (2018). Alignment and Imaging of the CS2 Dimer Inside Helium Nanodroplets. Physical Review Letters, 120(11), 113202. https://doi.org/10.1103/PhysRevLett.120.113202
Pullman, D. P., Friedrich, B., & Herschbach, D. R. (1990). Facile alignment of molecular rotation in supersonic beams. The Journal of Chemical Physics, 93(5), 3224-3236. https://doi.org/10.1063/1.458855
Qin, M., & Zhu, X. (2017). Molecular orbital imaging for partially aligned molecules. Optics and Laser Technology, 87, 79-86. https://doi.org/10.1016/j.optlastec.2016.07.019
Seideman, T. (1995). Rotational excitation and molecular alignment in intense laser fields. The Journal of Chemical Physics, 103(18), 7887-7896. https://doi.org/10.1063/1.470206
Seideman, T. (1997). Molecular optics in an intense laser field: A route to nanoscale material design. Physical Review A - Atomic, Molecular, and Optical Physics, 56(1), R17-R20. https://doi.org/10.1103/PhysRevA.56.R17
Seideman, T., & Hamilton, E. (2005). Nonadiabatic Alignment by Intense Pulses. Concepts, Theory, and Directions. Advances in Atomic, Molecular and Optical Physics, 52(05), 289-329. https://doi.org/10.1016/S1049-250X(05)52006-8
Sinha, M. P., Caldwell, C. D., & Zare, R. N. (1974). Alignment of molecules in gaseous transport: Alkali dimers in supersonic nozzle beams. The Journal of Chemical Physics, 61(2), 491-502. https://doi.org/10.1063/1.1681923
Sonoda, K., Iwasaki, A., Yamanouchi, K., & Hasegawa, H. (2018). Field-free molecular orientation of nonadiabatically aligned OCS. Chemical Physics Letters, 693, 114-120. https://doi.org/10.1016/j.cplett.2018.01.009
Stapelfeldt, H., & Seideman, T. (2003). Colloquium: Aligning molecules with strong laser pulses. Reviews of Modern Physics, 75(2), 543-557. https://doi.org/10.1103/RevModPhys.75.543
Tong, X. M., & Chu, S. I. (1997). Theoretical study of multiple high-order harmonic generation by intense ultrashort pulsed laser fields: A new generalized pseudospectral time-dependent method. Chemical Physics, 217(2-3 SPEC. ISS.), 119-130. https://doi.org/10.1016/s0301-0104(97)00063-3
Tong, X. M., & Chu, S. I. (2000). Time-dependent approach to high-resolution spectroscopy and quantum dynamics of Rydberg atoms in crossed magnetic and electric fields. Physical Review A - Atomic, Molecular, and Optical Physics, 61(3), 4. https://doi.org/10.1103/PhysRevA.61.031401
Torres, R., De Nalda, R., & Marangos, J. P. (2005). Dynamics of laser-induced molecular alignment in the impulsive and adiabatic regimes: A direct comparison. Physical Review A - Atomic, Molecular, and Optical Physics, 72(2), 1–8. https://doi.org/10.1103/PhysRevA.72.023420
Villeneuve, D. M. (2018). Attosecond science. Contemporary Physics, 59(1), 47-61. https://doi.org/10.1080/00107514.2017.1407093
Watson, J. B., Sanpera, A., Lappas, D. G., Knight, P. L., & Burnett, K. (1997). Nonsequential double ionization of helium. Physical Review Letters, 78(10), 1884-1887. https://doi.org/10.1103/PhysRevLett.78.1884
Yang, Z., & Zhou, X. (2006). Effect of Temperature on Alignment of N2 and O2 in Laser Field. Acta Physico - Chimica Sinica, 22(8), 932-936. https://doi.org/10.1016/S1872-1508(06)60041-7