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A method to calculate vibrational frequency shifts in heteroclusters: Application to N-2(+)-He-n

Abstract:
A method is proposed whereby vibrational frequency shifts can be calculated in weakly bound heteroclusters and is applied to the ionic N2+-Hen clusters. We use diffusion Monte Carlo to simulate the 3n degrees of freedom of the N2+-Hen interactions while the N-N vibrational motion is solved by an adiabatic method. In addition, we report minimum energy structures, vibrationally averaged structures and binding energies for N2+-Hen clusters for n = 1-12.
Publication status:
Published

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Publisher copy:
10.1039/ft9969200011

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS More from this journal
Volume:
92
Issue:
1
Pages:
11-15
Publication date:
1996-01-07
DOI:
EISSN:
1364-5455
ISSN:
0956-5000
Language:
English
Pubs id:
pubs:52975
UUID:
uuid:6b505c98-de65-4805-8f23-7e38c3e2d916
Local pid:
pubs:52975
Source identifiers:
52975
Deposit date:
2013-11-17

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