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Rotational barriers in the guanidinium ion: an ab initio study

✍ Scribed by Joseph F Captaini; L Pedersen

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
294 KB
Volume
54
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio molecular orbital calculations are performed on the guanidmium ion using the STO-3G and 4-3 1G basis sets. Values for the single. double, and tripte rigid barriers of rotation, aiong with values for the geometry optimized single barrier of rotation are obtained. In addition, molecular orbital contributions, net atomic charges and bond orders are included.

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