Published April 5, 2013 | Version v1
Journal article

Symmetry and degeneracy manifolds in Jahn-Teller molecules

Creators

  • 1. 92 Bartram Road, Savannah, GA 31411 (United States)

Description

We consider problems in dealing with molecular systems of n identical nuclei. One problem is that of finding suitable internal coordinates. For n ≤ 4, these can be simply the internuclear distances. For n > 4, it is shown that, with perhaps one exception, there is no internal coordinate system that treats all nuclei equivalently. We also consder the properties of conical intersections between two Born-Oppenheimer electronic energy surfaces, in particular the problem of identifying the two coordinates that remove the degeneracy to first order in the near neighborhoods of symmetry manifolds.

Availability note (English)

Available from http://dx.doi.org/10.1088/1742-6596/428/1/012007

Additional details

Publishing Information

Journal Title
Journal of Physics. Conference Series (Online)
Journal Volume
428
Journal Issue
1
Journal Page Range
[11 p.]
ISSN
1742-6596

Conference

Title
21. international symposium on the Jahn-Teller effect
Dates
26-31 Aug 2012
Place
Tsukuba (Japan)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
44119240
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
BORN-OPPENHEIMER APPROXIMATION; EXCEPTIONS; JAHN-TELLER EFFECT; MOLECULES; NUCLEI; SURFACES; SYMMETRY
Descriptors DEC
ADMINISTRATIVE PROCEDURES; APPROXIMATIONS; CALCULATION METHODS