Zobrazeno 1 - 10
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pro vyhledávání: '"Xudong T. Wu"'
Publikováno v:
The Journal of Chemical Physics. 111:2385-2391
A derivation for the formulas to calculate centrifugal distortion constants, based on a recent formulation [Duan and Takagi, Phys. Lett. A (1995)] of centrifugal distortion effects for a molecule containing a threefold symmetric internal rotor, is pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee628df2fdbd52f74a0d59c10a5050fb
https://doi.org/10.1063/1.479616
https://doi.org/10.1063/1.479616
Publikováno v:
The Journal of Chemical Physics. 110:2365-2375
Results of a six-dimensional treatment of the rotation–vibration Hamiltonian for (HF)2 are presented. Energies of 40(J+1) states for J⩽4 are reported. These energies and the corresponding wave functions are used to analyze rotation–vibration in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::54bee2e9f1f430f05e9f52b3f4bd4a5a
https://doi.org/10.1063/1.478235
https://doi.org/10.1063/1.478235
Publikováno v:
The Journal of Chemical Physics. 110:2354-2364
An algorithm for calculating rotation–vibrational energy levels and wave functions for AB–CD tetra-atomic systems is presented. By transforming the wave equation into a large sparse eigenvalue problem, we can take advantage of the implicitly rest
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https://explore.openaire.eu/search/publication?articleId=doi_________::3a04276c0d4f73b38cdd185b91d8a597
https://doi.org/10.1063/1.477971
https://doi.org/10.1063/1.477971
Publikováno v:
Journal of Computational Physics. 138:286-301
Two algorithms for computing rovibrational eigen solutions for van der Waals molecules are presented. The performance and scalability of these algorithms are evaluated on a CRAY T3D with 128 processors using Ar?HO as the test molecule. Both algorithm
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https://explore.openaire.eu/search/publication?articleId=doi_________::147f46f78f7f16dd3058059f5d35a4ae
https://doi.org/10.1006/jcph.1997.5819
https://doi.org/10.1006/jcph.1997.5819
Autor:
Xudong T. Wu, Christopher C. Carter, Edward F. Hayes, Terry A. Miller, Prakashan P. Korambath
Publikováno v:
The Journal of Chemical Physics. 107:3460-3470
Experimental data from vibrationally and rotationally resolved laser induced fluorescence experiments have been used to produce potential energy surfaces (PES) for the excited A 2Σ+ states of the Ar⋅SH and Kr⋅SH van der Waals complexes. This was
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https://explore.openaire.eu/search/publication?articleId=doi_________::9b5f4dccf6cc2d4cd795ef713a462413
https://doi.org/10.1063/1.474685
https://doi.org/10.1063/1.474685
Autor:
Xudong T. Wu, Edward F. Hayes
Publikováno v:
The Journal of Chemical Physics. 107:2705-2719
An efficient parallel algorithm is reported for determining all bound rovibrational energy levels for the HO2 molecule for nonzero angular momentum values, J=1, 2, and 3. Performance tests on the CRAY T3D indicate that the algorithm scales almost lin
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https://explore.openaire.eu/search/publication?articleId=doi_________::c60622abb895f960da17d5a4e6b66f8c
https://doi.org/10.1063/1.474630
https://doi.org/10.1063/1.474630
Autor:
Xudong T. Wu, Edward F. Hayes
Publikováno v:
Journal of Computational Physics. 130:136-147
Miller and coworkers have proposed calculating the cumulative reaction probabilities of a chemical reaction through the computation of the few lowest eigenvalues of a matrixZ. In this study, the possibility of computing these eigenvalues using the it
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https://explore.openaire.eu/search/publication?articleId=doi_________::6cb7c54121f54950364e8021aa95f709
https://doi.org/10.1006/jcph.1996.5575
https://doi.org/10.1006/jcph.1996.5575
Publikováno v:
The Journal of Physical Chemistry. 100:6116-6124
1. S. E. Choi and J. C. Light, J. Chem. Phys. 97, 7031 (1992). 2. D. C. Sorensen, ""The k-step Arnoldi Process,'' in Large-scale Numerical Optimization, T. F. Coleman and Yuying Li, eds. (SIAM Publications, Philadelphia, PA), p 228 (1990); 3. P. Pend
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78c25a234cdd5309b2e7a822d2f82741
https://doi.org/10.1021/jp952752z
https://doi.org/10.1021/jp952752z
Ro-vibrational levels for HF2+: The effect of rotation on vibrational splittings for proton transfer
Publikováno v:
The Journal of Chemical Physics. 113:7273-7275
Ro-vibrational energy levels of HF2+ are computed to study the effect of rotation on tunneling splittings for proton transfer. The effect of rotation is small but systematic. Numerically exact results are tabulated and trends are discussed in terms o
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https://explore.openaire.eu/search/publication?articleId=doi_________::e65778e8839b39d8de1ee594bb0dcb07
https://doi.org/10.1063/1.1313540
https://doi.org/10.1063/1.1313540
Publikováno v:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. (1)
In this work, we have extended our previous analysis of the Hamiltonian of 13C substituted methanol to include a large number of spectral lines involving the second excited torsional state using an improved model. The data set consisted of 2529 Fouri
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82c17898f0afd830659ed83beb1824f5
https://pubmed.ncbi.nlm.nih.gov/10728853
https://pubmed.ncbi.nlm.nih.gov/10728853