Glyoxal studied with ‘Multimode ’, explicit large amplitude motion and anharmonicity
文献信息
David P. Tew, Nicholas C. Handy, Stuart Carter
We are studying the vibrations of polyatomic molecules using normal coordinates with our code ‘Multimode ’. Recently we extended ‘Multimode ’ to include one large amplitude coordinate, using the theory of the reaction path hamiltonian together with ab initio calculations to obtain the potential energy surface (and its first and second derivatives). Motion perpendicular to the large amplitude motion was therefore assumed to be harmonic. Now we introduce a quartic forcefield. We treat the effects of this anharmonicity in two ways: (i) by the variational method within ‘Multimode’, and (ii) by perturbation theory. This latter approach, which may be called ‘the vibrational adiabatic approximation ’, is particularly attractive because of its simplicity. It opens the way for the study of such vibrations using a combination of large amplitude motion theory, variational theory and perturbation theory. We demonstrate the new approach for glyoxal.
期刊推荐

NDT & E International

Topics in Catalysis

Main Group Chemistry

Polycyclic Aromatic Compounds

Critical Reviews in Solid State and Materials Sciences

Heteroatom Chemistry

Atomization and Sprays

Bioorganic & Medicinal Chemistry Letters

Journal of Asian Natural Products Research

Acta Metallurgica Sinica-English Letters
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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.
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