Ab initio configuration interaction study on the electronic structure of the X2Σ+, B2Σ+ and 32&Sigma+ states of SiO+

By Honjou Nobumitsu  

Molecular Physics, Vol. 101, Iss. 1-2, 2003-01 ,pp. : 131-141

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The singlet electronic states of pyrrole: a theoretical study by both ab initio multi-reference configuration interaction methods and time-dependent density functional theory and a reconsideration of the experimental VUV spectral data

By Palmer Michael H.   Wilson Philip J.  

Molecular Physics, Vol. 101, Iss. 15, 2003-08 ,pp. : 2391-2408

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Coupled ab initio potential energy surfaces for the two lowest ²A' electronic states of the C₂H molecule

By Boggio-Pasqua M.   Voronin A. I.   Halvick P. H.   Rayez J.-C.   Varandas A. J. C.  

Molecular Physics, Vol. 98, Iss. 23, 2000-12 ,pp. : 1925-1938

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Extensive ab initio study of the electronic states of S₂ molecule including spin-orbit coupling

By Xing Wei   Shi Deheng   Sun Jinfeng   Liu Hui   Zhu Zunlue  

Molecular Physics, Vol. 111, Iss. 5, 2013-03 ,pp. : 673-685

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Ab Initio Calculations of the Atomic and Electronic Structure of SrZrO₃ (111) Surfaces

By Eglitis R. I.  

Ferroelectrics, Vol. 436, Iss. 1, 2012-01 ,pp. : 5-11

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