Natural spin orbital analysis of diatomic molecular wave functions in terms of generalized diatomic orbitals
作者： Siegfried Kehl , Klaus Helfrich , Hermann Hartmann
DOI: 10.1007/BF00547829
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摘要: The original idea of the model applied to HeH+ excited states is: One electron occupies a diatomic orbital similar HeH++ ground state 1sσ function. other an which can be represented by linear combination functions H 2 + functions. or two screening parameters are variationally optimized compensate for smallness one-electron basis. CI calculations have been performed five covering wide range internuclear distances. wave submitted natural spin analysis. strongly occupied NSOs compared with
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sci-hub.se 参考文章(49)
M. Aubert, N. Bessis, G. Bessis, Prolate-spheroidal orbitals for homonuclear and heteronuclear diatomic molecules. I. Basic procedure Physical Review A. ,vol. 10, pp. 51- 60 ,(1974) , 10.1103/PHYSREVA.10.51
Howard S. Taylor, Molecular Orbital Study of the B 1Σu+ and 3Σu+ States of the Hydrogen Molecule The Journal of Chemical Physics. ,vol. 39, pp. 3375- 3381 ,(1963) , 10.1063/1.1734203
H. H. Michels, Molecular Orbital Studies of the Ground and Low‐Lying Excited States of the HeH+ Molecular Ion The Journal of Chemical Physics. ,vol. 44, pp. 3834- 3850 ,(1966) , 10.1063/1.1726541
Gerhard Herzberg, S. Mrozowski, Molecular Spectra and Molecular Structure: I. Spectra of Diatomic Molecules ,(1944)
J T Lewis, Ionic Configuration Interaction in Some Excited States of the Hydrogen Molecule Proceedings of the Physical Society. Section A. ,vol. 68, pp. 632- 636 ,(1955) , 10.1088/0370-1298/68/7/311
Robert J Boye, First excited state of the hydrogen molecule and its isotopes Journal of Molecular Spectroscopy. ,vol. 26, pp. 36- 45 ,(1968) , 10.1016/0022-2852(68)90141-0
T. A. Green, J. C. Browne, H. H. Michels, M. M. Madsen, Configuration interaction studies of HeH+ molecular ion. II Dipole and radial coupling matrix elements for the singlet sigma states The Journal of Chemical Physics. ,vol. 61, pp. 5198- 5204 ,(1974) , 10.1063/1.1681865
Stephen Rothenberg, Ernest R. Davidson, Hydrogen‐Molecule Excited States: 1Πu Journal of Chemical Physics. ,vol. 44, pp. 730- 737 ,(1966) , 10.1063/1.1726753
W. Ko?os, Recent developments in the theory of one- and two-electron molecules† International Journal of Quantum Chemistry. ,vol. 2, pp. 471- 481 ,(1968) , 10.1002/QUA.560020406
Robert S. Mulliken, The Rydberg States of Molecules. VI. Potential Curves and Dissociation Behavior of (Rydberg and Other) Diatomic States1 Journal of the American Chemical Society. ,vol. 88, pp. 1849- 1861 ,(1966) , 10.1021/JA00961A001