Study of the CH3⋯H2O radical complex stabilized in helium nanodroplets
文献信息
Svemir Rudić, Jeremy M. Merritt, Roger E. Miller
The weakly bound CH3⋯H2O radical complex has been investigated by infrared laser spectroscopy. The complex is stabilized in helium nanodroplets and prepared by sequential pick up of a methyl radical and water molecule. Partially rotationally resolved spectra corresponding to the v = 1 ← 0 excitation of the symmetric H2O stretching vibration within the complex show a significant red shift (25.06 cm−1) when compared with the symmetric stretch of H2O monomer, in agreement with the hydrogen bonded like structure derived by theory. Additional broad features were observed in the region predicted by theory for the antisymmetric stretch supporting our assignment. The B rotational constant is found to be 3.03 times smaller than predicted by ab initio calculations, with the reduction being attributed to the effects of helium solvation. The permanent electric dipole moment of the complex is experimentally determined to be 2.1 ± 0.3 D using Stark spectroscopy. Ab initio calculations are also reported that provide support to the experimental results, as well as investigate the nature of large amplitude vibrational motion within the complex.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














