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An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
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10.1063/1.4789418
/content/aip/journal/jcp/138/5/10.1063/1.4789418
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789418

Figures

Image of FIG. 1.
FIG. 1.

Migration charge-transfer excitations (in eV) for water dimer radical cation in the C s symmetric configuration with an intermonomer displacement from the equilibrium distance of 0 < R < 15 Å.

Image of FIG. 2.
FIG. 2.

Migration charge-transfer excitations (in eV) for ethylene dimer radical cation in the D 2h symmetric configuration with an intermonomer displacement from the equilibrium distance of 6 < R < 15 Å. Full 3 < R < 15 Å range is available in Table S3 of the supplementary material. 77

Image of FIG. 3.
FIG. 3.

Depiction of the ethylene clusters used in the calculations containing: inset (a) 4, (b) 6, (c) 8, and (d) 10 ethylene molecules. The depicted clusters were obtained from the 20-molecule cluster cutting the furthest away molecules from the center of mass of the two molecules experiencing the hole transfer. Figure obtained with MOLDEN. 91

Image of FIG. 4.
FIG. 4.

Depiction of the water clusters used in the calculations containing: inset (a) 2, (b) 4, (c) 6, (d) 8, and (e) 10 water molecules. The depicted clusters were obtained from the 56-molecule cluster cutting the furthest away molecules from the center of mass of the two molecules experiencing the hole transfer. Figure obtained with VMD 92 and MOLDEN. 91

Tables

Generic image for table
Table I.

Hole transfer excitations and couplings in π-stacked DNA nucleobase radical cation complexes. All energy values in eV. The … stands for “not available.”

Generic image for table
Table II.

Ethylene cluster electronic couplings and charge transfer excitations. The hole transfer occurs between two ethylene molecules separated by R = 4.0 Å. All values in eV. N is the number of molecules in the cluster.

Generic image for table
Table III.

Water cluster electronic couplings and charge transfer excitations. All values in eV. N is the number of molecules in the cluster.

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/content/aip/journal/jcp/138/5/10.1063/1.4789418
2013-02-01
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789418
10.1063/1.4789418
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