Abinitio calculations and matrix infrared spectra of the nitrous acid complexes with HF and HCl

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发布日期
DOI 10.1039/A900704K
影响因子 3.676
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摘要

Theoretical studies of the structure and spectral characteristics of the complexes formed by trans- and cis-HONO isomers with hydrogen fluoride and hydrogen chloride were carried out on the electron correlation level with the 6-311++G(2d,2p) basis set. The calculations demonstrate formation of three stable complexes between trans-HONO isomer and HX and five stable complexes between cis-HONO isomer and HX. In the most stable HX···trans-HONO, HX···cis-HONO complexes the HX subunit acts as a proton donor and interacts with an oxygen atom of the OH group which is a proton acceptor. The complexes predicted to be the most stable ones were identified and characterized in argon matrices. Six and five perturbed HONO vibrations of trans-HONO isomer were identified, respectively, for HF···trans-HONO and HCl···trans-HONO complexes whereas two perturbed vibrations of cis-HONO isomer were identified for HF···cis-HONO and HCl···cis-HONO complexes.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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.

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