Methodological keys for accurate simulations

文献情報

出版日 2013-05-17

DOI 10.1039/C3CP50791B

インパクトファクター 3.676

著者

Ymène Houari, Adèle D. Laurent

原文を見る

要旨

Photoacids have a stronger propensity to give protons in their excited state than in their ground state which is a key feature for developing new material properties. Experimentally the determination of the excited state dissociation constants remains challenging as the lifetime of the photoacid, in its excited state, is too small. The present article establishes several protocols using the latest developments of the PCM-TD-DFT formalism e.g. both the corrected linear response (cLR) and state specific (SS) approaches. Equilibrium (eq) and non-equilibrium (neq) limits of the implicit solvent have been compared and we highlight that the SS-TD-DFT formalism provides figures in good agreement with experimental data once the eq limit is combined with the Born–Haber cycle or when the neq is used with the Föster cycle using absorption rather than emission transition energies.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.