Assignment of the vibronic level structure of Cu3 ground state

Josef W. Zwanziger; Robert L. Whetten; Edward R. Grant

doi:10.1021/j100406a002

Assignment of the vibronic level structure of Cu₃ ground state

Josef W. Zwanziger, Robert L. Whetten, Edward R. Grant

Research output: Contribution to journal › Article › peer-review

39 Scopus citations

Abstract

A Jahn-Teller Hamiltonian successfully accounts for all resolved levels of Cu₃ electronic ground state observed in the emission spectra of Rohlfing and Valentini. The parameters of this model describe an energy surface moderately stabilized by distortion (D = 305 cm^-1) with barriers to pseudorotation (111 cm^-1) slightly less than the zero-point energy. The symmetric stretching frequency is assigned to be ω_s = 269.5 cm^-1. Calculated intensities agree roughly with experiment, and deviations point to additional excited-state complexity resulting from multistate interactions.

Original language	English (US)
Pages (from-to)	3298-3301
Number of pages	4
Journal	Journal of physical chemistry
Volume	90
Issue number	15
DOIs	https://doi.org/10.1021/j100406a002
State	Published - 1986
Externally published	Yes

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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abstract = "A Jahn-Teller Hamiltonian successfully accounts for all resolved levels of Cu3 electronic ground state observed in the emission spectra of Rohlfing and Valentini. The parameters of this model describe an energy surface moderately stabilized by distortion (D = 305 cm-1) with barriers to pseudorotation (111 cm-1) slightly less than the zero-point energy. The symmetric stretching frequency is assigned to be ωs = 269.5 cm-1. Calculated intensities agree roughly with experiment, and deviations point to additional excited-state complexity resulting from multistate interactions.",

author = "Zwanziger, {Josef W.} and Whetten, {Robert L.} and Grant, {Edward R.}",

year = "1986",

doi = "10.1021/j100406a002",

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journal = "Journal of physical chemistry",

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T1 - Assignment of the vibronic level structure of Cu3 ground state

AU - Zwanziger, Josef W.

AU - Whetten, Robert L.

AU - Grant, Edward R.

PY - 1986

Y1 - 1986

N2 - A Jahn-Teller Hamiltonian successfully accounts for all resolved levels of Cu3 electronic ground state observed in the emission spectra of Rohlfing and Valentini. The parameters of this model describe an energy surface moderately stabilized by distortion (D = 305 cm-1) with barriers to pseudorotation (111 cm-1) slightly less than the zero-point energy. The symmetric stretching frequency is assigned to be ωs = 269.5 cm-1. Calculated intensities agree roughly with experiment, and deviations point to additional excited-state complexity resulting from multistate interactions.

AB - A Jahn-Teller Hamiltonian successfully accounts for all resolved levels of Cu3 electronic ground state observed in the emission spectra of Rohlfing and Valentini. The parameters of this model describe an energy surface moderately stabilized by distortion (D = 305 cm-1) with barriers to pseudorotation (111 cm-1) slightly less than the zero-point energy. The symmetric stretching frequency is assigned to be ωs = 269.5 cm-1. Calculated intensities agree roughly with experiment, and deviations point to additional excited-state complexity resulting from multistate interactions.

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JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 15

ER -

Assignment of the vibronic level structure of Cu₃ ground state

Abstract

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