3′-dCMPH moiety excised from DNA molecule (taken from Refs. 20 and 38) is represented in blue color inside the circle. The bond susceptible to undergo dissociation is labeled with a red arrow mark.
(a) Potential energy curves for neutral [E A (R)] (green solid line) and the real part [(R)] (red solid line) of the local complex potential [(R)] for A = 3′-dCMPH molecule obtained using DFT-B3LYP/6-31+G(d) method. Inset shows the portion of PE curves that we have taken into consideration for dynamical calculation; (b) The imaginary part of (R), the width function [(R)].
Eigen functions of neutral [ϕ i (R)] (green dashed line) and anion [χ i (R)] (red solid line) with (a) i = 0, (b) i = 1, (c) i = 2, (d) i = 3, (e) i = 4, and (f) i = 5.
Singly occupied molecular orbitals generated for anionic 3′-dCMPH molecule at (a) equilibrium [2.76 a0 (1.46 Å)], (b) 3.60 a0 (1.90 Å), and (c) 5.67 a0 (3.00 Å) 3′ C–O bond lengths.
Time evolution of initial wave function of the target ϕ i (R) under the effect of anionic Hamiltonian at time t = 0, 2, 4, 6, 8, 10, 12, 14, 16, 18, 20, 22, 24, 26, 26, 28, and 30 fs for (a) i = 0 and (b) i = 5 states.
(a) Auto correlation functions |⟨χ0(R)|ψ0(R, t)⟩| (green dashed line) and |⟨χ5(R)|ψ5(R, t)⟩| (red solid line), (b) comparison of fragmentation profiles σ0←0(E) and σ5←5(E) with experimental measurement17 (black solid line with maroon circles) and our earlier theoretical result39 (blue solid line).
The energies of different anionic vibrational states, χ i = 0−5, of anionic PE curve of Fig. 2(a) after the formation of metastable compound anion is shown in region 1 whereas region 2 in the curve indicates the hyperbolic cosine function. Region 3 is the dissociative region of the C–O bond.
Transmission coefficient (T) for six anionic vibrational states (χ i = 0−5).
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