Journal ArticleDOI
Infrared spectroscopy of resonantly ionized (phenol)(h2o)n
TLDR
In this article, the infrared spectra of (phenol)(H2O)n+ cluster ions (n = 1−4, 7, 8) have been recorded in the region from 2850 to 3800 cm-1.Abstract:
The infrared spectra of (phenol)(H2O)n+ cluster ions (n = 1−4, 7, 8) have been recorded in the region from 2850 to 3800 cm-1. The method developed for this study (IR-PARI = infrared photodissociation after resonant ionization) allows sensitive IR spectroscopy of cluster ions from size-selected neutral precursors. The three-color laser scheme used for ion selection and dissociation consists of a two-color S0 → S1 → D0 ionization of a mass-selected cluster followed by IR photodissociation of the cluster ion. The IR spectra were taken by monitoring the photodissociation dip of the parent ion signal and by recording the rise of the −H2O fragment signal. The experimentally observed frequencies are compared to the results of ab initio calculations. No proton transfer is observed for the (phenol)(H2O)1,2+ clusters. In contrast to the S0 state, the structure of (phenol)(H2O)2+ turns out to be linear. In the case of the (phenol)(H2O)3,4+ clusters, linear and solvated structures are discussed. Within the solvated s...read more
Citations
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The Ionic Hydrogen Bond
TL;DR: A comprehensive review of the thermochemistry and its structural implications obtained from ab initio calculations will be presented, and relevant recent results from spectroscopy will be illustrated.
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The structure of microsolvated benzene derivatives and the role of aromatic substituents.
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Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia
TL;DR: In this article, the same authors performed ab initio (RHF, MP2, CASSCF, and CASPT2) calculations for the electronic ground and lowest excited singlet states of phenol.
Journal ArticleDOI
Frontiers in the spectroscopy of mass-selected molecular ions
TL;DR: In this article, new ion production schemes and/or modified ion sources for these experiments are discussed, as are various mass spectrometry configurations used for mass selection, and new kinds of ions and new forms of sensitive and selective spectroscopy in the ultraviolet, visible, and infrared wavelength regions for these ions are also reviewed.
References
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Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
Journal ArticleDOI
Proton Transfer, Acid‐Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES
TL;DR: In this paper, the authors present a relatively complete picture of the elementary proton transfer mechanisms and a comprehensive description of the modes and laws of acid-base and enzymatic catalysis.
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Vibrational spectroscopy of the hydrated hydronium cluster ions H3O+·(H2O)n (n=1, 2, 3)
TL;DR: In this paper, a two color laser scheme consisting of a tunable cw infrared laser with 0.5 cm^−1 resolution used to excite the O−H stretching vibrations and a cw CO2 laser that dissociates the vibrationally excited cluster ion through a multiphoton process is presented.
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Factors affecting lifetimes and resolution of Rydberg states observed in zero-electron-kinetic-energy spectroscopy
TL;DR: In this article, it was shown that under the usual conditions of zero-electron-kinetic energy, pulsed field ionization (ZEKE-PFI) spectroscopy, the lifetimes of very high-lying Rydberg states are increased by at least approximately the factor n (in addition to the expected factor of n3), the principal quantum number, due to strong l mixing by the Stark effect.
Journal ArticleDOI
Infrared spectra of the solvated hydronium ion: Vibrational predissociation spectroscopy of mass-selected H3O+.cntdot.(H2O)n.cntdot.(H2)m
TL;DR: In this paper, the mass-selected clusters H{sub 3}O{sup + {sm bullet}(H{sub 2}O){sub n}{sm bullet}) and h{sub n} (n = 1,2, and 3) were observed by vibrational predissociation spectroscopy.