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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
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
0021-9606
5588-5597
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.
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. The Journal of Chemical Physics, 114 (13), 5588-5597. (doi:10.1063/1.1349086).

Record type: Article

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: https://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: 17 Jul 2017 16:31

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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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