The NO(X2Pi)-Ne complex. II. Investigation of the lower bound states based on new potential energy surfaces
The NO(X2Pi)-Ne complex. II. Investigation of the lower bound states based on new potential energy surfaces
High-quality ab initio potential energy surfaces were calculated and subsequently used to predict the positions of the lowest bend-stretch vibrational states of the NO(X2Pi ,v=0)-Ne complex. The vibrational wavefunctions and basis set expansion coefficients, determined within the adiabatic bender model, were then used to simulate the observed spectrum for excitation of the NO(X2Pi ,v=2)-Ne complex. The overall position and rotational substructure matches well the experimental results for this system, which are presented in the preceding article [Y. Kim, J. Fleniken and H. Meyer, J. Chem. Phys. 114, 5577 (2001)]. A heuristic Hamiltonian, which includes the most important couplings and splittings, is used to improve the fit to experiment.
generating orthogonal polynomials, collisions involving molecules, shell vanderwaals complexes, pi-electronic states, stretch-bend levels, der-waals molecule, inelastic-collisions, quadrature-rules, no(x2pi), ar
5588-5597
Alexander, Millard H.
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Soldán, Pavel
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Wright, Timothy G.
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Kim, Yangsoo
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Meyer, Henning
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Dagdigian, Paul J.
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Lee, Edmond P.F.
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2001
Alexander, Millard H.
b4a3f5e5-1c5d-406e-ae0a-9aa53c75b46b
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Kim, Yangsoo
b696a0bd-9ba8-4303-b38b-494fe073aa79
Meyer, Henning
47a2ea79-d4c6-41ff-9ab0-7b271b395957
Dagdigian, Paul J.
9db8a290-04ff-4083-9d66-cab7a9b5e22c
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Alexander, Millard H., Soldán, Pavel, Wright, Timothy G., Kim, Yangsoo, Meyer, Henning, Dagdigian, Paul J. and Lee, Edmond P.F.
(2001)
The NO(X2Pi)-Ne complex. II. Investigation of the lower bound states based on new potential energy surfaces.
Journal of Chemical Physics, 114 (13), .
(doi:10.1063/1.1349086).
Abstract
High-quality ab initio potential energy surfaces were calculated and subsequently used to predict the positions of the lowest bend-stretch vibrational states of the NO(X2Pi ,v=0)-Ne complex. The vibrational wavefunctions and basis set expansion coefficients, determined within the adiabatic bender model, were then used to simulate the observed spectrum for excitation of the NO(X2Pi ,v=2)-Ne complex. The overall position and rotational substructure matches well the experimental results for this system, which are presented in the preceding article [Y. Kim, J. Fleniken and H. Meyer, J. Chem. Phys. 114, 5577 (2001)]. A heuristic Hamiltonian, which includes the most important couplings and splittings, is used to improve the fit to experiment.
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Published date: 2001
Keywords:
generating orthogonal polynomials, collisions involving molecules, shell vanderwaals complexes, pi-electronic states, stretch-bend levels, der-waals molecule, inelastic-collisions, quadrature-rules, no(x2pi), ar
Organisations:
Chemistry
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Local EPrints ID: 19376
URI: http://eprints.soton.ac.uk/id/eprint/19376
ISSN: 0021-9606
PURE UUID: 23f8b7df-31a0-4811-b097-648376d2e927
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Date deposited: 13 Feb 2006
Last modified: 15 Mar 2024 06:15
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Contributors
Author:
Millard H. Alexander
Author:
Pavel Soldán
Author:
Timothy G. Wright
Author:
Yangsoo Kim
Author:
Henning Meyer
Author:
Paul J. Dagdigian
Author:
Edmond P.F. Lee
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