The Transferable Properties of Localized Orbitals
作者： G. Leroy , D. Peeters
DOI: 10.1007/978-94-010-1778-7_16
关键词:
摘要: The first alkanes and alkenes have been studied in terms of localized orbitals. transferability the orbitals Fock matrix elements this basis allows us to elaborate a simple parametric procedure adapted for hydrocarbons. Some applications are performed.
springer.com
sci-hub.st 参考文章(13)
Ph. Degand, G. Leroy, D. Peeters, L'utilisation d'orbitales localisées dans l'étude théorique des molécules Theoretical Chemistry Accounts. ,vol. 30, pp. 243- 256 ,(1973) , 10.1007/BF00527615
R. D. Brown, 533. A quantum-mechanical treatment of aliphatic compounds. Part I. Paraffins Journal of the Chemical Society (Resumed). pp. 2615- 2621 ,(1953) , 10.1039/JR9530002615
Thomas L. Allen, Bond Energies and the Interactions between Next‐Nearest Neighbors. I. Saturated Hydrocarbons, Diamond, Sulfanes, S8, and Organic Sulfur Compounds The Journal of Chemical Physics. ,vol. 31, pp. 1039- 1049 ,(1959) , 10.1063/1.1730501
J. M. Foster, S. F. Boys, Canonical Configurational Interaction Procedure Reviews of Modern Physics. ,vol. 32, pp. 300- 302 ,(1960) , 10.1103/REVMODPHYS.32.300
Rosanna Bonaccorsi, Carlo Petrongolo, Eolo Scrocco, Jacopo Tomasi, Configuration-interaction calculations for the ground state of OF2, NO 2 − , CN−: Canonical orbitals and exclusive orbitals Theoretical Chemistry Accounts. ,vol. 15, pp. 332- 343 ,(1969) , 10.1007/BF00529846
J. M. AndrÉ, Ph. Degand, G. Leroy, Ab Initio Wave Functions For Ground State Of Hydrocarbons Bulletin des Sociétés Chimiques Belges. ,vol. 80, pp. 585- 594 ,(2010) , 10.1002/BSCB.19710800527
Kenji Fueki, Electronic States of Positive Ions1 The Journal of Physical Chemistry. ,vol. 68, pp. 2656- 2660 ,(1964) , 10.1021/J100791A046
R. F. W. Bader, P. M. Beddall, Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties Journal of Chemical Physics. ,vol. 56, pp. 3320- 3329 ,(1972) , 10.1063/1.1677699
S. F. Boys, Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another Reviews of Modern Physics. ,vol. 32, pp. 296- 299 ,(1960) , 10.1103/REVMODPHYS.32.296
V. Magnasco, A. Perico, Uniform Localization of Atomic and Molecular Orbitals. II Journal of Chemical Physics. ,vol. 48, pp. 800- 808 ,(1967) , 10.1063/1.1668714