Anharmonic force field, structure, and thermochemistry of CF2 and CCl2

Literature Information

Publication Date 2002-06-10
DOI 10.1039/B202865D
Impact Factor 3.676
Authors

J. Demaison, L. Margulès, J. M. L. Martin, James E. Boggs


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Abstract

The anharmonic force field up to quartic terms has been calculated for both CF2 and CCl2 at the CCSD(T) level of theory with large basis sets. The calculated spectroscopic parameters are in excellent agreement with the available experimental data. The equilibrium structure of CCl2 has been calculated at the CCSD(T) level of theory with the cc-pV5Z basis set (including core correlation corrections). It is in excellent agreement with the semi-experimental equilibrium structure derived from the experimental rotational constants and the ab initio rovibrational interaction parameters. The heats of formation of CF2 and CCl2 have been calculated using the W2 method and are −193.43 and 227.96 kJ mol−1, respectively.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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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