Self‐Consistent Molecular Orbital Methods. XIV. An Extended Gaussian‐Type Basis for Molecular Orbital Studies of Organic Molecules. Inclusion of Second Row Elements
作者： Warren J. Hehre , William A. Lathan
DOI: 10.1063/1.1677028
关键词: Chemistry 、 Molecular physics 、 STO-nG basis sets 、 Atomic physics 、 Open shell 、 Non-bonding orbital 、 Modern valence bond theory 、 Basis set 、 Molecular orbital theory 、 Linear combination of atomic orbitals 、 Slater-type orbital
摘要: We have recently proposed an extended basis of atomic functions expressed as fixed linear combinations Gaussian for hydrogen and the first row atoms [Ditchfield, Hehre, Pople, J. Chem. Phys. 54, 724 (1971); Hehre Phys., 56, 4233 (1972)]. now extend our treatment to consider second row. This set is close minimal in that each inner shell orbital represented by a single function only valence orbitals (3s, 3p) are extended, these being split into outer parts. No higher quantum number than necessary ground state atom included. considered effect molecular environment on size ``standard set'' scaling factors.
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sci-hub.se 参考文章(29)
J. A. Pople, R. K. Nesbet, Self‐Consistent Orbitals for Radicals The Journal of Chemical Physics. ,vol. 22, pp. 571- 572 ,(1954) , 10.1063/1.1740120
Stephen. Rothenberg, Ralph H. Young, Henry F. Schaefer, Ground state self-consistent-field wave functions and molecular properties for the isoelectronic series SiH4, PH3, H2S, and HCl Journal of the American Chemical Society. ,vol. 92, pp. 3243- 3250 ,(1970) , 10.1021/JA00714A001
Roberto Moccia, One‐Center Expansion Self‐Consistent Field Molecular Orbital Electronic Wave Functions for XHn Molecules The Journal of Chemical Physics. ,vol. 37, pp. 910- 911 ,(1962) , 10.1063/1.1733183
J. A. Pople, M. Gordon, Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments. Journal of the American Chemical Society. ,vol. 89, pp. 4253- 4261 ,(1967) , 10.1021/JA00993A001
I.H. Hillier, V.R. Saunders, Ab initio calculations of d orbital participation in some sulphur compounds Chemical Physics Letters. ,vol. 4, pp. 163- 164 ,(1969) , 10.1016/0009-2614(69)80086-2
Roberto Moccia, Optimization of the basis functions in SCF MO calculations optimized one-center SCF MO basis set for HCL Theoretical Chemistry Accounts. ,vol. 8, pp. 8- 17 ,(1967) , 10.1007/BF00533620
Sigeru Huzinaga, Yoshiko Sakai, Gaussian‐Type Functions for Polyatomic Systems. II The Journal of Chemical Physics. ,vol. 50, pp. 1371- 1381 ,(1969) , 10.1063/1.1671200
M. Keeton, D.P. Santry, AB initio calculations for the 3d-exponent of phosphorus and sulphur Chemical Physics Letters. ,vol. 7, pp. 105- 106 ,(1970) , 10.1016/0009-2614(70)80260-3
W. J. Hehre, R. Ditchfield, J. A. Pople, Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules The Journal of Chemical Physics. ,vol. 56, pp. 2257- 2261 ,(1972) , 10.1063/1.1677527
R. F. Stewart, W. J. Hehre, Small Gaussian Expansions of Atomic Orbitals: Second‐Row Atoms The Journal of Chemical Physics. ,vol. 52, pp. 5243- 5247 ,(1970) , 10.1063/1.1672771