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Theoretical explanation of the low-lying ν6 vibrational fundamental of the FSO3 radical by the linear vibronic coupling approach
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10.1063/1.4810800
/content/aip/journal/jcp/138/23/10.1063/1.4810800
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4810800

Figures

Image of FIG. 1.
FIG. 1.

The potential energy surfaces of the FSO radical electronic first excited state . The coordinates are two components of the two-fold degenerate -type anion normal coordinates. From the top, the PESs belong to the ν, ν, and ν fundamentals.

Tables

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Table I.

The equilibrium geometry of the anion ground state and the FSO radical two lowest electronic states (in a.u. and degrees) geometries optimized under symmetry constraint and their energy separation (in cm) calculated by RHF-CCSD/ and CCSD-EOMIP/cc-pV(Q+d)Z(fc), respectively.

Generic image for table
Table II.

The anion ground state and radical two lowest electronic states normal modes (in cm) calculated by RHF-CCSD/ and EOMIP-CCSD/cc-pV(Q+d)Z(fc) in equilibrium or optimized geometries from Table I . The experimental values for the radical ground state fundamentals are added as well.

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Table III.

The determined intrastate coupling constants κ, diabatic force constants ω, and interstate coupling constants λ in cm.

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Table IV.

The calculated vibronically perturbed harmonic frequencies of the FSO radical in the framework KDC-LVC approximation and experimental results (cm).

Generic image for table
Table V.

The calculated vibronic levels of the ground electronic state of the FSO radical in the framework KDC-LVC approximation and available experimental results (cm).

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/content/aip/journal/jcp/138/23/10.1063/1.4810800
2013-06-19
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical explanation of the low-lying ν6 vibrational fundamental of the FSO3 radical by the linear vibronic coupling approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4810800
10.1063/1.4810800
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