Comment on Two isomers of SF[sup [sm bullet]][sub 5] and SF[sup +][sub 5]: Structures and energetics'' [J. Chem. Phys. [bold 100], 1759 (1994)]

Journal Article · Mon Aug 15 00:00:00 EDT 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.467591· OSTI ID:7079851

Cheung, Y; Li, W ^[1]; Chiu, S ^[2]; Ng, C Y ^[3]

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1. Department of Chemistry, The Chinese University of Hong Kong, Shatin, N. T. (Hong Kong)
2. Biotechnology Center, University of Illinois, Urbana, Illinois 61801 (United States) National Center for Supercomputing Applications, University of Illinois, Champaign, Illinois 61820 (United States)
3. Ames Laboratory, USDOE (United States) Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States)

Using the same level of [ital ab] [ital initio] quantum chemical theory as that applied by Becker [ital et] [ital al]. [J. Chem. Phys. [bold 100], 1759 (1994)], we have reexamined the structures of SF[sub 5] and SF[sup +][sub 5]. Contrary to their report, we find that the SF[sub 5]/([ital D][sub 3[ital h]]) and SF[sup +][sub 5]([ital C][sub 4[ital v]]) structures are not local minima. The adiabatic ionization energies (IE) for SF[sub 4] and SF[sub 5], and the heats of formation at 0 K ([Delta][ital H][sub [ital f]0][sup 0]) for SF[sub 4], SF[sup +][sub 4], SF[sub 5], SF[sup +][sub 5], and SF[sub 6] have also been calculated using the G2(MP2) procedure [Curtiss [ital et] [ital al]., J. Chem. Phys. [bold 98], 1293 (1993)]. Excellent agreement is found between the theoretical G2(MP2) and accepted experimental IEs for SF[sub 4] and SF[sub 5]. The theoretical [Delta][ital H][sub [ital f]0][sup 0]'s for SF[sub 4], SF[sup +][sub 4] and SF[sub 6] are also in excellent accord with the literature values. However, the G2(MP2) calculation indicates that the current recommended experimental [Delta][ital H][sub [ital f]0][sup 0](SF[sub 5]) may be too low by about 10 kcal/mol.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 7079851
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 101:4; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CHARGED PARTICLES
ENTHALPY
FLUORIDES
FLUORINE COMPOUNDS
FORMATION HEAT
HALIDES
HALOGEN COMPOUNDS
IONIZATION POTENTIAL
IONS
ISOMERS
MOLECULAR IONS
MOLECULAR STRUCTURE
PHYSICAL PROPERTIES
REACTION HEAT
SULFUR COMPOUNDS
SULFUR FLUORIDES
THERMODYNAMIC PROPERTIES