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Analysis of π‐electronic structures of small alternant hydrocarbons to infinitely large polymeric strips: The aufbau principle and end‐group effects
Author(s) -
Dias Jerry Ray
Publication year - 1999
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/(sici)1097-461x(1999)74:6<721::aid-qua12>3.0.co;2-9
Subject(s) - recursion (computer science) , eigenvalues and eigenvectors , series (stratigraphy) , group (periodic table) , limit (mathematics) , strips , mathematics , combinatorics , pure mathematics , operator (biology) , computational chemistry , chemistry , physics , quantum mechanics , mathematical analysis , algorithm , paleontology , biochemistry , repressor , gene , transcription factor , biology
Paired series of strongly subspectral molecular graphs which possess a preponderance of common eigenvalues can be constructed by successive attachment of specific aufbau units (repeated subgraphs) to certain seed graphs. Recursion relations for the characteristic polynomials of such series are identical and differ only in the input of initial characteristic polynomials. A new operator method for the derivation of recursion relations for singly connected polymeric series is presented. Strongly subspectral series devolve to the same infinite‐limit member and density of states, and two types of end‐group effects are demonstrated. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 721–733, 1999