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Theoretical Analysis of the Rotational Barrier of Ethane

✍ Scribed by Yirong Mo; Jiali Gao

Publisher: John Wiley and Sons
Year: 2007
Weight: 11 KB
Volume: 38
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.200717275

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✦ Synopsis

Abstract

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📜 SIMILAR VOLUMES

A study of the ethane internal rotation

A study of the ethane internal rotation barrier

✍ Philip A. Christiansen; William E. Palke 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 565 KB

In an effort to deduce the source of the.cttine internalrotation barrier, we have investigated the contributions of exchange energy and orthogonzlity: ti4io effects that are required by the Pauli principle. Fully ~tisymm~~~e~, ~partially antisymmctrizcd and non-anti;:?nmetrized optimized orbital pro

Distortional effects on the ethane inter

Distortional effects on the ethane internal rotation barrier and rotation barriers in borazane and methylsilane

✍ A. Veillard 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 326 KB

Receised 7 February -969 Distortional effects on the barrier to L?p?nal rotation of ethane x-e investigated through ab tnttto calculations. yielding a theoretical barrier of 3.071 kcal/mole (experimental 2.928 kcal/mole). The com-Lwted barrier is 3.064 kcal/moIe ior borazane and 1.44 kcal/mole for m

Energy component analysis of rotational

Energy component analysis of rotational barriers

✍ L.C. Allen 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 574 KB

Teaching the Right Reasons: Lessons from

Teaching the Right Reasons: Lessons from the Mistaken Origin of the Rotational Barrier in Ethane

✍ Peter R. Schreiner 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 62 KB 👁 2 views

MS-SCF-Xα calculation of the rotational

MS-SCF-Xα calculation of the rotational barriers in ethane-like molecules

✍ Giancarlo De Alti; Piero Decleva; Adriana Lisini 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 543 KB

Nonadditivity of interbond interactions

Nonadditivity of interbond interactions and the rotation barrier in ethane a preliminary investigation

✍ G.F. Musso; V. Magnasco 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 284 KB

Additive (p&wise) and nonadditive contributions to the rotnrion barrier in cthane arc esplicit!y evaluated with ah-initio calcularions based on two approsimate separations ol the clcctron-nucleus potcnlial. Nonadditivc cffccts beyond three-body xc seen 10 bc negligible, ;I result which un bc wry use