期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 112, 期 12, 页码 2444-2449出版社
WILEY
DOI: 10.1002/qua.23256
关键词
polarizability; magnetizability; nuclear magnetic shielding; ab initio; basis set
类别
资金
- NSF CREST Interdisciplinary Nanotoxicity Center NSF-CREST [HRD-0833178]
- NSF-EPSCoR [362492-190200-01\NSFEPS-0903787]
- Direct For Education and Human Resources
- Division Of Human Resource Development [833178] Funding Source: National Science Foundation
- Office Of The Director
- EPSCoR [903787, 1006983] Funding Source: National Science Foundation
Efficient scheme for construction of physically justified STO##-3Gel and STO##-3Gmag basis sets has been proposed. It is based upon the analysis of analytical form of the first-order correction functions to unperturbed STO basis sets under the perturbation by electric or magnetic fields. The test calculations of polarizability, magnetic susceptibility and chemical shifts performed for a series of aromatic compounds within the developed basis set in the framework of Hartree-Fock and Density Functional Theory (DFT) approaches show good agreement of the predicted properties with experiments. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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