Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study

Table 2

Key geometry parameters for the dynamic simulation of internal conversion process of cis-SP (time in fs, bond distance in angstroms, and dihedral angles in deg).

Time	C1–O	C1–N	C1–C2	C1–C3	𝛼	𝛽	𝛾	𝜏	𝜃
0	1.385	1.456	1.605	1.530	−101.7	−2.8	−8.9	−185.8	−179.7
86	1.441	1.458	1.570	1.524	−99.8	−3.7	−9.1	−188.9	−183.0
254	1.342	1.432	1.741	1.498	−101.3	−5.0	−5.6	−186.8	−235.4
402	1.466	1.513	1.538	1.486	−98.1	0.6	−12.5	−179.3	−245.7
1658	1.411	1.455	1.664	1.539	−169.1	18.4	4.1	−156.8	−158.7
15000	1.326	1.475	1.676	1.523	−164.1	25.7	−10.0	−134.1	−199.7