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Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach
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10.1063/1.4864756
/content/aip/journal/jcp/140/6/10.1063/1.4864756
http://aip.metastore.ingenta.com/content/aip/journal/jcp/140/6/10.1063/1.4864756

Figures

Image of FIG. 1.
FIG. 1.

Test molecules.

Image of FIG. 2.
FIG. 2.

The comparison of the calculated solvent shifts between the iterative and perturbative methods for (a) vacuum to -hexane, (b) vacuum to aqueous, and (c) -haxane to aqueous solutions.

Image of FIG. 3.
FIG. 3.

Structure of acetoamide-water model system. The hydrogen bond lengths and are given in the text.

Image of FIG. 4.
FIG. 4.

Excitation energy diagrams in vacuum and in solutions for (a) W(CO)(bpy) and (b) (OC)W(pyz)W(CO).

Image of FIG. 5.
FIG. 5.

The observed (Ref. 42 ) and SAC-CI simulated absorption spectra of W(CO)(bpy). Reprinted with permission from D. M. Manuta and A. J. Lees, Inorg. Chem.25, 3212–3218 (Year: 1986). Copyright 1986 American Chemical Society.

Image of FIG. 6.
FIG. 6.

The charge distribution and local dipole moments of (OC)W(pyz)W(CO) in the ground and MLCT states.

Image of FIG. 7.
FIG. 7.

The observed (Ref. 42 ) and SAC-CI simulated absorption spectra of (OC)W(pyz)W(CO). Reprinted with permission from D. M. Manuta and A. J. Lees, Inorg. Chem.25, 3212–3218 (Year: 1986). Copyright 1986 American Chemical Society.

Tables

Generic image for table
Table I.

The excitation energies (EE in eV) oscillator strengths (Osc), dipole moment (μ in D), and excitation character in vacuum calculated by the SAC-CI, and EE and solvent shift (shift in eV) in -hexane and aqueous solutions calculated by the PCM SAC-CI with the iterative, first-order and zeroth-order methods for --acrolein and pyrrole.

Generic image for table
Table II.

The excitation energies (EE in eV) oscillator strengths (Osc), dipole moment (μ in D), and excitation character in vacuum calculated by the SAC-CI, and EE and solvent shift (shift in eV) in -hexane and aqueous solutions calculated by the PCM SAC-CI with the iterative, first-order and zeroth-order methods for acetoamide and benzene.

Generic image for table
Table III.

The excitation energies (EE in eV) oscillator strengths (Osc), dipole moment (μ in D), and excitation character in vacuum calculated by the SAC-CI, and EE and solvent shift (shift in eV) in -hexane and aqueous solutions calculated by the PCM SAC-CI with the iterative, first-order and zeroth-order methods for 4-nitroaniline, uracil and cytosine.

Generic image for table
Table IV.

The excitation energies (EE in eV) oscillator strengths (Osc), dipole moment (μ in D), and excitation character in vacuum calculated by the SAC-CI, and EE and solvent shift (shift in eV) in -hexane and aqueous solutions calculated by the PCM SAC-CI with the iterative, first-order and zeroth-order methods for dioxodithioxomolybdate.

Generic image for table
Table V.

The RMSDs (in eV) from the iterative calculations for the vacuum to solvent shifts and nonpolar to polar solvent shift.

Generic image for table
Table VI.

The excitation energies (in eV) for acetoamide-water system in vacuum and in aqueous solution of PCM.

Generic image for table
Table VII.

The excitation energies (EE in eV) oscillator strengths (Osc), dipole moment (μ in D), Mulliken atomic charges on metal and ligands, and excitation character for W(CO)(bpy) calculated by the SAC-CI in vacuum.

Generic image for table
Table VIII.

The excitation energies (EE in eV) and oscillator strengths (Osc) for W(CO)(bpy) calculated by the SAC-CI in vacuum and in solutions.

Generic image for table
Table IX.

The excitation energies (EE in eV) oscillator strengths (Osc), Mulliken atomic charges on metal and ligands, and excitation character for (OC)W(pyz)W(CO) calculated by the SAC-CI in vacuum.

Generic image for table
Table X.

The excitation energies (EE in eV) and oscillator strengths (Osc) for (OC)W(pyz)W(CO) calculated by the SAC-CI in vacuum and in solutions.

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/content/aip/journal/jcp/140/6/10.1063/1.4864756
2014-02-14
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/140/6/10.1063/1.4864756
10.1063/1.4864756
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