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On the importance of geminal effects in rotational barriers

โœ Scribed by Gian Franco Musso; Valerio Magnasco

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
401 KB
Volume
111
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The imporunce o1~gemin.d interactions in determining rotational barriers is analyzed to order S* in occupied inter-orbital ovcrl.tp. For molecules carrying (I lone pairs of electrons at both ends of the rothon z.is, the inclusion of gcminal intcrnc Iions is found to be essential 10 ensure the correct anguI,u behaviour of the total energy. VoIumc 111. number 4.5 CliC?dlCAL PHYSICS LETTERS

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Distortional effects on the ethane inter
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