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INDO‐MO Model with s‐p‐d Separation
Author(s) -
Chen Cheng,
Lu LiHwa,
Yang YungWei
Publication year - 1992
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199200003
Subject(s) - cndo/2 , chemistry , atomic orbital , angular momentum , basis set , separation (statistics) , total angular momentum quantum number , computational chemistry , atomic physics , molecular physics , quantum mechanics , molecule , physics , density functional theory , mathematics , statistics , organic chemistry , electron
Abstract A newly developed semiempirical method, “the INDO‐MO model with s‐p‐d separation” is introduced. Based on the assumption of the equivalent basis functions in the set for each angular‐momentum quantum number, the average type electronic repulsion integrals of 3d orbitals are suggested. Similar to our former s‐p‐d separation CNDO‐MO formulation, the proportionality factor K 01 for the bonding parameter for each period of the periodic table is proposed for our method of semiempirical calculation.