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An ab initio study of Xe–NO(X2II) and Xe–NO(A2Σ+) potential energy surfaces

Juan Carlos Castro-Palacio, Keisaku Ishii, Jesús Rubayo-Soneira, Koichi Yamashita
2011 Procedia Computer Science  
The potential energy surfaces (PESs) of Xe-NO(X 2 ) and Xe-NO(A 2 + ) complexes have been obtained using highly accurate ab initio calculations.  ...  To evaluate the influence of corrections for quadruple excitations on the topology of the Xe-NO(A 2 + ) PES, calculations were performed with and without considering corrections for quadruple excitations  ...  Acknowledgments This work has been supported by a Grant-in-aid for The 21st Century COE Program for "Chemistry Innovation" from the Ministry of Education, Culture, Sports, Science and Technology of Japan  ... 
doi:10.1016/j.procs.2011.04.121 fatcat:m7fgkabj3bgqrgsypuv3wwnehm

Ab initio study of the X2Π and A2Σ+ states of OH. I. Potential curves and properties

Shih‐I Chu, M. Yoshimine, B. Liu
1974 Journal of Chemical Physics  
n i t i o calculation of the OH (X 2Π, A 2Σ+)+Ar potential energy surfaces and quantum scattering studies of rotational energy transfer in the OH (A 2Σ+) state Accurate ab initio CI potential curves and  ...  Phys. 137, 214314 (2012); 10.1063/1.4768873 Ab Initio studies of the interaction potential for the Xe-NO(X 2Π) van der Waals complex: Bound states and fully quantum and quasi-classical scattering A b i  ...  An error of ~ O. 04 D in our calculated dipole moments is consistent with previous experience in the ab initio calculations of dipole moments of diatomic molecules.  ... 
doi:10.1063/1.1681891 fatcat:4aogilzs3fehlkecyd6gyfhnxe