Calculation of excited-state geometries via the time-dependent theory of resonance Raman spectroscopy: Application to the complexes Cs sub 4 (W sub 2 OCl sub 10 ) and Cs sub 3 (Re sub 2 OCl sub 10 )

Journal Article · Wed May 09 00:00:00 EDT 1990 · Journal of the American Chemical Society; (USA)

DOI:https://doi.org/10.1021/ja00166a007· OSTI ID:6812037

Shin, Kyeongsook Kim; Zink, J I ^[1]; Clark, R J.H. ^[2]

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1. Univ. of California, Los Angeles (USA)
2. Univ. College London (England)

The calculation of both the excitation profiles of the resonance-enhanced Raman bands and the intensities of the overtone and combination bands of the rich resonance Raman spectra of Cs{sub 3}(Re{sub 2}OCl{sub 10}) and Cs{sub 4}(W{sub 2}OCl{sub 10}) is reported. The calculation uses the time-dependent theory of Lee, Tannor, and Heller. The geometric changes attendant upon excitation of each molecule from the ground to the excited state in resonance are calculated. All of the excitation profiles and the resonance Raman spectra can be fitted by use of one multidimensional potential surface.

• OSTI ID: 6812037
• Journal Information: Journal of the American Chemical Society; (USA), Vol. 112:10; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
TRANSITION ELEMENT COMPLEXES
GEOMETRY
CALCULATION METHODS
CESIUM COMPLEXES
DATA ANALYSIS
EXCITED STATES
MATHEMATICAL MODELS
RAMAN SPECTROSCOPY
ALKALI METAL COMPLEXES
COMPLEXES
ENERGY LEVELS
LASER SPECTROSCOPY
MATHEMATICS
SPECTROSCOPY
400201* - Chemical & Physicochemical Properties