A topological theory of molecular structure
作者： R F W Bader , T T Nguyen-Dang , Y Tal
DOI: 10.1088/0034-4885/44/8/002
关键词:
摘要: A theory of molecular structure is presented. The demonstrates that the concepts atoms and bonds may be rigorously defined given physical expression in terms topological properties observable distribution charge for a system. As consequence these definitions, one turn obtains definition predictive structural stability. linked to quantum mechanics by demonstrating so represent class open subsystems with unique set variationally properties.
harvard.edu
sci-hub.se 参考文章(70)
Paul E. Cade, Arnold C. Wahl, Hartree-Fock-Roothaan wavefunctions for diatomic molecules: II. First-row homonuclear systems A2, A2±, and A2∗ Atomic Data and Nuclear Data Tables. ,vol. 13, pp. 339- 389 ,(1974) , 10.1016/0092-640X(74)90006-0
Sir Christopher Ingold, Structure and Mechanism in Organic Chemistry ,(1953)
Dean H. Liskow, Charles F. Bender, Henry F. Schaefer, Some Features of the CH3NC→CH3CN Potential Surface Journal of Chemical Physics. ,vol. 57, pp. 4509- 4511 ,(1972) , 10.1063/1.1678107
Linus Pauling, The Nature of the Chemical Bond ,(1939)
R. F. W. Bader, Quantum topology of molecular charge distributions. III. The mechanics of an atom in a molecule Journal of Chemical Physics. ,vol. 73, pp. 2871- 2883 ,(1980) , 10.1063/1.440457
J. C. Slater, Directed Valence in Polyatomic Molecules Physical Review. ,vol. 37, pp. 481- 489 ,(1931) , 10.1103/PHYSREV.37.481
J. Katriel, E. R. Davidson, Asymptotic behavior of atomic and molecular wave functions. Proceedings of the National Academy of Sciences of the United States of America. ,vol. 77, pp. 4403- 4406 ,(1980) , 10.1073/PNAS.77.8.4403
Yoram Tal, Richard F. W. Bader, Jan Erkku, Structural homeomorphism between the electronic charge density and the nuclear potential of a molecular system Physical Review A. ,vol. 21, pp. 1- 11 ,(1980) , 10.1103/PHYSREVA.21.1
R. F. W. Bader, H. J. T. Preston, The kinetic energy of molecular charge distributions and molecular stability International Journal of Quantum Chemistry. ,vol. 3, pp. 327- 347 ,(1969) , 10.1002/QUA.560030308
Yoram Tal, Richard F. W. Bader, T. Tung Nguyen‐Dang, M. Ojha, Steven G. Anderson, Quantum topology. IV. Relation between the topological and energetic stabilities of molecular structures Journal of Chemical Physics. ,vol. 74, pp. 5162- 5167 ,(1981) , 10.1063/1.441725