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Open (C2v) and closed (D3h) forms of the S3 molecule, thiozone

✍ Scribed by Norman R. Carlsen; Henry F. Schaefer III

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
292 KB
Volume
48
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab inito molcc111ar clcctromc \tructurc thcorv has been used to prcdlct the structnrcs and rclatwe energiics of the normJ1 and ring zoomers of triatomic sulfur. Self-consistent-field theory was used in onjunction with a double zeta basis set S(lls7p/6~4p), augmented by three sets of s and p bond functions. After correction for the effects of clcclron corrcI.ltion, the open and closed isomer\ of S, .w predicted to be nearly comparable cncrgctically, the open form lying loser by 4.3 kcal.

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