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Photochemical reactions of the low-lying excited states of formaldehyde: intersystem crossings, characteristics of the and potential energy surfaces, and a global potential energy surface
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10.1063/1.3085952
/content/aip/journal/jcp/130/11/10.1063/1.3085952
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/11/10.1063/1.3085952

Figures

Image of FIG. 1.
FIG. 1.

MRCISD(Q)/aug-cc-pVTZ optimized stationary structures on the state. On structures, the numbers are bond lengths and bond angles (Å and deg).

Image of FIG. 2.
FIG. 2.

Potential energy profile of the state. Only ZPE corrected MRCISD(Q)/aug-cc-pV5Z energies are presented. All the energies (in kcal/mol) are relative to the nonplanar minimum on the side.

Image of FIG. 3.
FIG. 3.

MRCISD(Q)/aug-cc-pVTZ optimized stationary structures on the state as well as the optimized MSX between and states. On structures, the numbers are bond lengths and bond angles (Å and deg). The italic number associated with MSX is the norm of spin-orbit coupling matrix calculated at the MRCISD/aug-cc-pVTZ level at the optimized MSX geometry.

Image of FIG. 4.
FIG. 4.

Potential energy profile of the state. Only ZPE corrected MRCISD(Q)/aug-cc-pV5Z energies are presented. All the energies (in kcal/mol) are relative to the nonplanar minimum on the side.

Tables

Generic image for table
Table I.

Relative energies (kcal/mol, without ZPE correction), ZPE, and imaginary frequencies of the equilibrium geometries on the PES (the comparisons with other work are given in Table II).

Generic image for table
Table II.

Comparison of geometries (Å and deg) and adiabatic excitation energies (kcal/mol, with ZPE correction) for the minimum on the state with experimental and previous theoretical results.

Generic image for table
Table III.

Relative energies (kcal/mol) of the equilibrium geometries on the PES.

Generic image for table
Table IV.

Geometrical parameters’ comparison between MRCISD(Q)/aug-cc-pVTZ optimized critical points on the PES and those from the fitted PES at the same MRCISD(Q)/aug-cc-pVTZ level.

Generic image for table
Table V.

Relative energies (kcal/mol) comparison between MRCISD(Q)/aug-cc-pVTZ optimized critical points on the PES and those from the fitted PES.

Generic image for table
Table VI.

The comparison of the harmonic vibrational frequency obtained at UHF-UCCSD(T)/cc-pVTZ level of theory with the harmonic vibrational frequency obtained on the fitted PES.

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/content/aip/journal/jcp/130/11/10.1063/1.3085952
2009-03-18
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Photochemical reactions of the low-lying excited states of formaldehyde: T1/S0 intersystem crossings, characteristics of the S1 and T1 potential energy surfaces, and a global T1 potential energy surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/11/10.1063/1.3085952
10.1063/1.3085952
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