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Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method
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10.1063/1.4734314
/content/aip/journal/jcp/137/3/10.1063/1.4734314
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/3/10.1063/1.4734314

Figures

Image of FIG. 1.
FIG. 1.

GFP chromophore, HBI: carbon (cyan), nitrogen (blue), oxygen (red), and hydrogen (white) atoms. Three important angles are also shown: twisting angle around phenoxy (τP) and imidazolinone (τI) bonds of the bridge, and out-of-plane angle from C8C9 bond to C9N10C13 plane (ω).

Image of FIG. 2.
FIG. 2.

Azomethane-water 1:2 complex: nitrogen (blue), oxygen (red), and hydrogen (white) atoms. (a) Ground state trans isomer and (b) S0/nπ* conical intersection.

Image of FIG. 3.
FIG. 3.

Conical intersection of HBI-water 1:1 complex in 50 EFP water molecules: carbon (cyan), nitrogen (blue), oxygen (red), and hydrogen (white) atoms. The hydrogen bonds discussed in the text are also indicated: carbonyl oxygen-water hydrogen (green, solid circle); imidazole NH and water oxygen (magenta, dashed circle).

Tables

Generic image for table
Table I.

Selected geometric parameters and vibrational frequencies of trans-azomethane and trans-azomethane·2H2O cluster. Bond lengths are given in angstroms, angles in degrees, and vibrational frequencies in cm−1. Atom numbering is given in Fig. 2(a).

Generic image for table
Table II.

SFDFT relative energies (in eV) at the equilibrium and CI points of azomethane.a

Generic image for table
Table III.

Selected geometric parameters at the CI points of azomethane. Bond lengths are in angstrom, and angles are in degrees. Atom numbering is given in Fig. 2(b).

Generic image for table
Table IV.

Relative energies (in eV) at the equilibrium and CI points of HBI.a,b

Generic image for table
Table V.

Selected geometric parameters at the CI point of HBI. Bond lengths are in angstrom, and bond angles in degrees.a Atom numbering is given in Fig. 1.

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/content/aip/journal/jcp/137/3/10.1063/1.4734314
2012-07-19
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/3/10.1063/1.4734314
10.1063/1.4734314
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