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Finite temperature effects in Na3+ and Na3: A path integral Monte Carlo study

✍ Scribed by Randall W. Hall

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 578 KB
Volume: 160
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)80056-9

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✦ Synopsis

Path integral Monte Carlo techniques are used to study Na: and Na, at finite temperatures.

In accord with previous classical trajectory calculations, we find that vibratIona motion significantly distorts the clusters from the previously predicted zero temperature geometries, due to the flat Born-Oppenheimer potential energy surface. More importantly, these distorted clusters show significant localized electronic bonding, in contrast to the delocalized bonding found in previous studies of the zero temperature

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