Time-dependent density functional theory as a tool for isomer assignments of hydrogen-bonded solute.solvent clusters

Thut  M; Tanner  C; Steinlin  ALeutwyler  S

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Time-dependent density functional theory as a tool for isomer assignments of hydrogen-bonded solute.solvent clusters

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Can isomer structures of hydrogen-bonded solute-solvent clusters be assigned by correlating gas-phase experimental So S, transitions with vertical or adiabatic excitation energies calculated by time-dependent density functional theory (TD-DFT)? We study this question for 7-hydroxyquinoline (7HQ), for which an experimental database of 19 complexes and clusters is available. The main advantage of the adiabatic TDB3LYP So S-1 excitations is the small absolute error compared to experiment, while for the calculated vertical excitations, the average offset is +1810 cm(-1). However, the empirically adjusted vertical excitations correlate more closely with the experimental transition energies, with a standard deviation of sigma = 72 cm(-1). For the analogous correlation with calculated adiabatic TD-DFT excitations, the standard deviation is a = 157 cm(-1). The vertical and adiabatic TD-DFT correlation methods are applied for the identification of isomers of the 7-hydroxyquinoline center dot(MeOH)(n), n = 1-3 clusters Matsumoto, Y.; Ebata, T.; Mikami, N. J. Phys. Chem. B 2002, 106, 5591. These confirm that the vertical TD-DFT/experimental correlation yields more effective isomer assignments.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第25期|5566-5572|共7页
作者
Thut M; Tanner C; Steinlin ALeutwyler S;
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Univ Bern, Dept Chem & Biochem, CH-3000 Bern 9, Switzerland;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
DOUBLE-RESONANCE SPECTROSCOPY; PI; PI-ASTERISK EXCITED-STATES; POTENTIAL-ENERGY SURFACES; WATER-CHAIN CLUSTERS; H-ATOM-TRANSFER; PROTON-TRANSFER; VIBRONIC SPECTRA; SOLVENT CLUSTERS; SINGLET N; PI-ASTERISK; ELECTRONIC-SPECTRA;

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Time-dependent density functional theory as a tool for isomer assignments of hydrogen-bonded solute.solvent clusters

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