F
Frank Pang
Researcher at University of Texas at Austin
Publications - 9
Citations - 2149
Frank Pang is an academic researcher from University of Texas at Austin. The author has contributed to research in topics: Ab initio & Basis set. The author has an hindex of 7, co-authored 9 publications receiving 2093 citations.
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Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives
TL;DR: In this paper, a new basis set, denoted 4-21, is presented for first-row atoms, which is nearly equivalent to the 4-31G set but requires less computational effort.
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The molecular structure of toluene
TL;DR: The average ring C-C and C-H distances are nearly identical with those of benzene, but the ring exhibits marked asymmetry, including an unexpected coupling between the ring c-C distances and the angle of methyl rotation as discussed by the authors.
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Structures of some fluorinated benzenes determined by ab initio computation
TL;DR: In this paper, the structures of fluorobenzene, 1,3-difluorobenzenes, 1 3,5-trifluromethane, 1 2,3,3,trifluorbenzene and hexafluorbenzene have been determined by the ab initio gradient method with a 4-21 basis set.
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The structure of some nitrogen heteroaromatics
TL;DR: In this paper, the structures of pyridine, pyrimidine, pyrazine, and s-triazine have been determined by the ab initio gradient method with a 4-21 basis set augmented by addition of polarization functions on the nitrogen atoms.
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The structural effects of fluorine substitution in pyridine, pyrimidine, and s‐triazine: An ab initio study
James E. Boggs,Frank Pang +1 more
TL;DR: The structural effects of fluorination on the parent heterocycle are very similar to the effects of fluoro-s-triazine on benzene studied earlier as discussed by the authors, and the ring angle is enlarged by about 2° at the point of fluorification and the adjacent ring bonds are shortened, much more for an adjacent C-N than for C-C.