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The peculiar potential surface of the carbon dioxide dimer

✍ Scribed by Krzystof B. Domański; Osamu Kitao; Koichiro Nakanishi

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
385 KB
Volume
199
Category
Article
ISSN
0009-2614

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✦ Synopsis

The intermolecular potential surface was constructed for the carbon dioxide dimer for use in molecular simulations of the fluid state, including the super-critical region. During this procedure, peculiar potential curves were found for several specific configurations. There exist one maximum at the long distance region and one minimum at the short distance near 3.3 A. This peculiar minimum appeared after induding the electronic correlation effect. The origin of this minimum is discussed in detail.

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