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Investigation of dissociative electron attachment to 2′-deoxycytidine-3′-monophosphate using DFT method and time dependent wave packet approach
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10.1063/1.4740461
/content/aip/journal/jcp/137/6/10.1063/1.4740461
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/6/10.1063/1.4740461

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

(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)].

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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.

Image of FIG. 6.
FIG. 6.

(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).

Image of FIG. 7.
FIG. 7.

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.

Tables

Generic image for table
Table I.

Transmission coefficient (T) for six anionic vibrational states (χ i = 0−5).

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/content/aip/journal/jcp/137/6/10.1063/1.4740461
2012-08-09
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Investigation of dissociative electron attachment to 2′-deoxycytidine-3′-monophosphate using DFT method and time dependent wave packet approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/6/10.1063/1.4740461
10.1063/1.4740461
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