دورية أكاديمية
Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids.
| العنوان: | Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids. |
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| المؤلفون: | Vila FD; Department of Physics, University of Washington, Seattle, Washington 98195-1560, USA., Strubbe DA, Takimoto Y, Andrade X, Rubio A, Louie SG, Rehr JJ |
| المصدر: | The Journal of chemical physics [J Chem Phys] 2010 Jul 21; Vol. 133 (3), pp. 034111. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S. |
| اللغة: | English |
| بيانات الدورية: | Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: New York, NY : American Institute of Physics Original Publication: Lancaster, Pa., American Institute of Physics. |
| مواضيع طبية MeSH: | Chloroform/*chemistry, Linear Models ; Nonlinear Dynamics ; Normal Distribution ; Quantum Theory |
| مستخلص: | Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare calculations of the static hyperpolarizability of the gas-phase chloroform molecule (CHCl(3)) using three different kinds of basis sets: Gaussian-type orbitals, numerical basis sets, and real-space grids. Although all of these methods can yield similar results, surprisingly large, diffuse basis sets are needed to achieve convergence to comparable values. These results are interpreted in terms of local polarizability and hyperpolarizability densities. We find that the hyperpolarizability is very sensitive to the molecular structure, and we also assess the significance of vibrational contributions and frequency dispersion. |
| المشرفين على المادة: | 7V31YC746X (Chloroform) |
| تواريخ الأحداث: | Date Created: 20100724 Date Completed: 20101201 Latest Revision: 20131121 |
| رمز التحديث: | 20231215 |
| DOI: | 10.1063/1.3457362 |
| PMID: | 20649312 |
| قاعدة البيانات: | MEDLINE |
Find this article in full text from Scitation. | تدمد: | 1089-7690 |
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| DOI: | 10.1063/1.3457362 |