K
Kangnian Fan
Researcher at University of Texas at Austin
Publications - 11
Citations - 204
Kangnian Fan is an academic researcher from University of Texas at Austin. The author has contributed to research in topics: Ab initio & Ab initio quantum chemistry methods. The author has an hindex of 9, co-authored 11 publications receiving 199 citations.
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Journal ArticleDOI
The harmonic force field and vibrational spectra of pyrrole
TL;DR: The complete harmonic vibrational force field of pyrrole has been calculated by the ab initio gradient method at the Hartree-Fock level using the 4-21 basis set.
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A study of the vibrational behavior of imidazole by the ab initio gradient method
TL;DR: In this article, the complete harmonic vibrational force field of imidazole has been computed at the Hartree-Fock level using the 4-21 basis set of Gaussian orbitals.
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Analysis of the vibrational spectra of 1-methyluracil and its isotopic derivatives by ab initio calculations
Kangnian Fan,James E. Boggs +1 more
TL;DR: In this article, the vibrational spectrum of 1-methyluracil trapped in an argon matrix has been analyzed based on ab initio Hartree-Fock SCF calculations with a split-valence 4-21 basis set.
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Rotational isomerism of acrylic acid
Kangnian Fan,James E. Boggs +1 more
TL;DR: In this paper, scaled quantum-mechanical force fields for s-cis and s-trans conformations of acrylic acid were calculated at the Hartree-Fock 4-21 basis set level.
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An electron-rich, three-coordinated sulfur atom : a correlated ab initio study of 1,6-dioxa-6a-thiapentalene
TL;DR: In this paper, Hartree-Fock geometry optimizations using a 4-21G basis set for carbon and 3-3-21g for sulfur give bond lengths agreeing with results of a gas-phase electron diffraction study within the experimental errors of the latter.