2-state photodissociation models

The following figures and data are our benchmarking results (for detailed discussion please see ref¹).

Figure 8. Results of the 2-state photodissociation model. In panels (a)-(i), the black and red dashed lines represent population dynamics of states 1 and 2, respectively. Panel (a): NaF-cc. Panel (b): NaF-cx. Panel (c): NaF-TW. Panel (d): NaF-TW2. Panel (e): NaF-HW. Panel (f) NaF-HW2. Panel (g): SH-1. Panel (h): SH-2. Panel (i): SH-3. The numerically exact results produced by DVR² are demonstrated by solid lines with corresponding colors in panels (a)-(i). Panels (j)-(l) illustrate the nuclear momentum distribution at 200 fs. The green, blue, and cyan solid lines in panel (j) represent the results of NaF-cc, NaF-cx and NaF-TW, respectively. The cyan, pink, orange and magenta solid lines in panel (k) denote the results of NaF-TW, NaF-TW2, NaF-HW and NaF-HW2, respectively. The orange dashed lines, purple dashed lines, brown dashed lines and cyan solid lines in panel (l) denote the results of SH-1, SH-2, SH-3 and NaF-TW, respectively. The black solid lines in panels (j)-(l) denote the numerically exact results produced by DVR². data

1 B. Wu, B. Li, X. He, X. Cheng, J. Ren and J. Liu, "Nonadiabatic field: A conceptually novel approach for nonadiabatic quantum molecular dynamics ", J. Chem. Theory Comput. 21, 3775-3813 (2025). ↩

2 D. T. Colbert and W. H. Miller, "A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method", J. Chem. Phys. 96, 1982-1991 (1992). ↩ ↩