An examination of structural characteristics of phenylacetylene by vibronic and rovibronic simulations of ab initio data.

An examination of structural characteristics of phenylacetylene by vibronic and rovibronic simulations of ab initio data. Research Abstract Details 

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An examination of structural characteristics of phenylacetylene by vibronic and rovibronic simulations of ab initio data. Abstract Text:

Igor Pugliesi,Nicola M Tonge,Karen E Hornsby,Martin C R Cockett,Mark J Watkins,Igor Pugliesi,Nicola M Tonge,Karen E Hornsby,Martin C R Cockett,Mark J Watkins,

The structural properties of phenylacetylene have been investigated in the S(0)((1)A(1)) neutral ground and S(1)((1)B(2)) and S(2)((1)A(1)) singlet excited states and the D(0)((2)B(1)) cationic state using both rovibronic and multidimensional Franck-Condon simulations from data determined via correlated ab initio methods. Results are compared to experimental and ab initio data reported in the literature. (10,10)-CASSCF and a hybrid CASSCF/SACCI frequency analysis using the cc-pVDZ Dunning basis set have been employed to produce vibronic simulations of REMPI/FES, dispersed fluorescence, TPES and MATI spectra. Calculated rotational constants are used where appropriate to compare to rotationally resolved experimental studies. Whilst the simulations are of generally good quality, it is apparent that the distortion of the ring along the long axis upon electronic excitation is underestimated, resulting in smaller predicted changes in ipso and para CCC bond angles and weaker activities in the 6a and 9a modes compared with experiment. Simulations of one-photon MATI spectra on the other hand, which do not rely on excited state methodologies, compare very well with experiment, suggesting that the neutral and cationic ground state geometries are quite accurate, as are the predicted changes in geometry accompanying ionisation. Simulated rotational and vibrational profiles, as well as other calculated physical data, show good agreement with the numerous experimental and computational studies of phenylacetylene in the literature.

An examination of structural characteristics of phenylacetylene by vibronic and rovibronic simulations of ab initio data. Publishing Authors By Initials

I Pugliesi,NM Tonge,KE Hornsby,MC Cockett,MJ Watkins,I Pugliesi,NM Tonge,KE Hornsby,MC Cockett,MJ Watkins,

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An examination of structural characteristics of phenylacetylene by vibronic and rovibronic simulations of ab initio data. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Physical chemistry chemical physics : PCCP

VOLUME: 9

Page Numbers: 5436-45

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ISSN: 1463-9076

DAY: 20

MONTH: 08

YEAR: 2007

An examination of structural characteristics of phenylacetylene by vibronic and rovibronic simulations of ab initio data. Information

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LANGUAGE: eng

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Grant and Affiliation Information for An examination of structural characteristics of phenylacetylene by vibronic and rovibronic simulations of ab initio data.

AFFILIATION: University of York, Chemistry Department, Heslington, York, UK YO10 5DD.

Country: England

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MEDLINETA: Phys Chem Chem Phys

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