A SEMI-EMPIRICAL MO THEORY OF SIGMA ELECTRON SYSTEMS. III. THE BOND ADDITIVITY RULE,

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Abstract:

The aditivity rules for bond energies and bond moments are discussed on the basis of a previously-proposed theory see AD-612 582. The results show that the apparent additivities are partially caused by accidental cancellations when summing over the molecule and essentially by the invariance of the trace of the matrix representing the molecular quantity. Bond energies are then constant in different molecules, whereas bond moments are not, mainly because of the inductive effect. Author

Author(s):
Hamano, Hidekazu
Author Organization(s):
PENNSYLVANIA UNIV PHILADELPHIA
Supplementary Note:
Pub. in Chemical Society of Japan. Bulletin v37 n11 p1592-7 1964 (Copies available only to DDC users). Also supported by a grant from NSF.
Annotation:
Reprint: Semi-emperical molecular orbital theory of sigma electron systems. Bond additivity rule.
Pagination:
0006

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
AROD-3090:23
Contract/Grant Number(s):
DA AROD31 124G172
Monitor Series:
3090:23
 Subject Terms
Communities of Interest:
No COI(s) Identified
Descriptor(s):
(*CHEMICAL BONDS, FIELD THEORY), (*MOLECULAR STRUCTURE, FIELD THEORY), ATOMIC ORBITALS, ELECTRONS, ATOMIC ENERGY LEVELS, HEAT OF FORMATION, DIPOLE MOMENTS
Keyword(s):
MOLECULAR ORBITAL THEORY
Report Date:
1964 Mar 10