Premium
Potential energy integrals in semiempirical MO methods
Author(s) -
Coffey Patrick
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080213
Subject(s) - orthogonalization , cndo/2 , orthogonality , valence (chemistry) , core (optical fiber) , chemistry , computational chemistry , atomic physics , physics , quantum mechanics , mathematics , geometry , molecule , optics
The two‐center core‐electron attraction integral V AB in zero‐differential overlap semiempirical MO methods is examined. It is concluded that core‐valence orthogonality and valence symmetrical orthogonalization effects must be considered, and that these effects provide justification for the CNDO /2 approximation V AB = Z BγAB .
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom