Natural population analysis
暂无分享,去创建一个
[1] Frank Weinhold,et al. Natural bond orbital analysis of near‐Hartree–Fock water dimer , 1983 .
[2] Hans Peter Lüthi,et al. How well does the Hartree–Fock model predict equilibrium geometries of transition metal complexes? Large‐scale LCAO–SCF studies on ferrocene and decamethylferrocene , 1982 .
[3] J. Noell. Modified electronic population analysis for transition-metal complexes , 1982 .
[4] J. B. Collins,et al. Integrated spatial electron populations in molecules: Application to simple molecules , 1980 .
[5] J. B. Collins,et al. Integrated spatial electron populations in molecules: The electron projection function. , 1979, Proceedings of the National Academy of Sciences of the United States of America.
[6] F. Weinhold,et al. Quantum-mechanical studies on the origin of barriers to internal rotation about single bonds , 1979 .
[7] J. Pople,et al. Molecular orbital theory of the electronic structure of molecules. 34. Structures and energies of small compounds containing lithium or beryllium. Ionic, multicenter, and coordinate bonding , 1977 .
[8] J. Stephen Binkley,et al. Self‐consistent molecular orbital methods. XIX. Split‐valence Gaussian‐type basis sets for beryllium , 1977 .
[9] T. H. Dunning. Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms , 1970 .
[10] J. Pople,et al. Self‐Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater‐Type Orbitals. Extension to Second‐Row Molecules , 1970 .
[11] J. Pople,et al. Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals , 1969 .
[12] B. C. Carlson,et al. Orthogonalization Procedures and the Localization of Wannier Functions , 1957 .
[13] R. S. Mulliken. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I , 1955 .
[14] P. Löwdin. Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction , 1955 .
[15] P. Löwdin. On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals , 1950 .