Calculation of isotropic Compton profiles with Gaussian basis sets

文献信息

发布日期 2011-01-31
DOI 10.1039/C0CP02269A
影响因子 3.676
作者

Jussi Lehtola, Mikko Hakala, Juha Vaara, Keijo Hämäläinen


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摘要

In this paper we present an adaptive algorithm for calculating the isotropic Compton profile (ICP) for any type of Gaussian basis set. The ICP is a measure of the momentum density of electrons and it can be obtained from inelastic X-ray scattering experiments employing synchrotron radiation. We have performed calculations of the ICP for water and helium monomers and dimers using density-functional theory, Hartree–Fock and post-Hartree–Fock methods, with Dunning-type ((d-)aug-)cc-p(C)VXZ basis sets. We have examined the convergence of the Compton profile as a function of the basis set and the level of theory used for the formation of the density matrix. We demonstrate that diffuse basis functions are of utmost importance to the calculation of Compton profiles. Basis sets of at least triple-ζ quality appended by diffuse functions should be used in Compton profile calculations in order to obtain sufficient convergence with regard to the current, experimentally feasible accuracy for systems consisting of light elements.

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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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