✦ LIBER ✦

Ab initioMO calculations for the oxides, oxyacids, and oxyanions of S(IV) and S(VI)

✍ Scribed by N. Colin Baird; Kathleen F. Taylor

Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 521 KB
Volume: 2
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540020303

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio molecular orbital (MO) calculations for two series of sulfur-oxygen compounds are reported: the S(IV) system of SOa, H2S03, HSO,, and SO:-, and the S(VI) system of so3, H2S04, HSO;, and SO:-. Geometries about the sulfur atoms were optimized using the STO-3G* basis set; energies at these geometries were computed by the STO-3G and 44-31G basis sets both with and without five Gaussian d orbitals on S. The sulfur-oxygen bond lengths and the angles about the central atoms agree fairly well with experiment. The stabilization energy associated with the addition of the d orbitals was found to be a constant amount per bond (ca. 54 and 28 kcal molee1 in the minimal and extended bases, respectively) in hypervalent compounds. The isomer HSO, was predicted to be more stable than SO2(OH)-, but the reverse was true for HS02(0H) compared to SO(OH)2. The deprotonation energies for the acids and the hydration energies for the oxides also were computed and discussed with reference to experimental data.

📜 SIMILAR VOLUMES

Koopman's theorem and allowance for the

Koopman's theorem and allowance for the relaxation of MO's in ab initi calculations of polyhalogenides

✍ A. E. Smolyar; A. I. Boldyrev; O. P. Charkin; N. M. Klimenko; V. I. Avdeev 📂 Article 📅 1976 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 490 KB

Ab initio Double-ζ (D95) Valence Bond Ca

Ab initio Double-ζ (D95) Valence Bond Calculations for the Ground States of S2N2 and S42+.

✍ Thomas M. Klapoetke; Jiabo Li; Richard D. Harcourt 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 11 KB 👁 1 views

Ab initio calculation of the electronic

Ab initio calculation of the electronic structure and the barrier to pyramidal inversion for H3S+

✍ Tokio Yamabe; Tatsuhiro Aoyagi; Shinichi Nagata; Hideki Sakai; Kenichi Fukui 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 468 KB

Ab initio Calculations for the 2s and 2p

Ab initio Calculations for the 2s and 2p Core Level Binding Energies of Atomic Zn, Zn Metal, and Zn Containing Molecules.

✍ Norbert Roessler; Volker Staemmler 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 50 KB 👁 2 views

Ab initio electronic structure calculati

Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems

✍ M.A. Vincent; J.N.L. Connor; Mark S. Gordon; George C. Schatz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 643 KB

Properties of the stationary points on the potential energy surface of the ClHCl and HClz systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates fo

MRD-CI calculations of proton affinity w

MRD-CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment

✍ S. Roszak; P. C. Hariharan; Joyce J. Kaufman; W. S. Koski 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 334 KB 👁 2 views

The method of approximation of the frozen molecular fragment (FMF) we derived has been applied to calculations of proton affinities. Results are in good agreement with experimental data and extended basis set calculations.