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ISOTOPE AND POTENTIAL-ENERGY SURFACE EFFECTS IN VIBRATIONAL BONDING

Abstract:

Variational calculations of vibrational energy levels have been carried out in order to study vibrational bonding for the IXI and BrXBr molecules with X = Mu, H, and D. Extended London-Eyring-Polanyi-Sato (LEPS) and three-center diatomics-in-molecules (DIM) potential energy surfaces have been used for IXI. For BrXBr, a three-center DIM potential surface was employed. The LEPS surface is purely repulsive, whereas the DIM potentials possess two van der Waals minima. The variational calculations...

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Publication status:
Published

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Publisher copy:
10.1021/j150657a018

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Journal:
JOURNAL OF PHYSICAL CHEMISTRY
Volume:
88
Issue:
13
Pages:
2758-2764
Publication date:
1984-01-01
DOI:
EISSN:
1541-5740
ISSN:
0022-3654
Source identifiers:
52927
Language:
English
Pubs id:
pubs:52927
UUID:
uuid:c98b921a-94b2-4ee8-9bc2-78ceaec9c60e
Local pid:
pubs:52927
Deposit date:
2013-11-17

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