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Ab initio studies of the interaction potential for the Xe-NO(X2Π) van der Waals complex: bound states and fully quantum and quasi-classical scattering.

Abstract:

Adiabatic potential energy surfaces for the ground electronic state of the Xe⋅⋅⋅NO(X(2)Π) van der Waals complex have been calculated using the spin-restricted coupled cluster method with single, double, and non-iterative triple excitations (RCCSD(T)). The scalar relativistic effects present in the Xe atom were included by an effective core potential and we extended the basis with bond functions to improve the description of the dispersion interaction. It has been found that the global minimum...

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Publication status:
Published

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Publisher copy:
10.1063/1.4731286

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Journal of chemical physics
Volume:
137
Issue:
1
Pages:
014312
Publication date:
2012-07-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Language:
English
Pubs id:
pubs:344539
UUID:
uuid:614688c8-bc29-4302-b7d6-d3be52ed7ca9
Local pid:
pubs:344539
Source identifiers:
344539
Deposit date:
2012-12-19

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