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self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

✍ Scribed by Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads; Schiøtz, Jakob

Book ID: 120268981
Publisher: The American Physical Society
Year: 2008
Tongue: English
Weight: 869 KB
Volume: 78
Category: Article
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.78.075441

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## Abstract The quantum‐mechanical virial theorem (in diagonal and nondiagonal forms) for molecules in an external, weak, uniform electric field is used for obtaining the analytical expression of the potentialenergy surface in the Hartree–Fock–Roothaan one‐determinantal approximation. The polarizab