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Semiempirical calculation of the hyperpolarizabilities of polyenes
Author(s) -
Kurtz Henry A.
Publication year - 1990
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.560382477
Subject(s) - hyperpolarizability , mndo , computational chemistry , ab initio , chemistry , field (mathematics) , ab initio quantum chemistry methods , molecular physics , organic chemistry , mathematics , molecule , polarizability , pure mathematics
Semiempirical finite‐field methods based on the MNDO, AM 1, and PM 3 Hamiltonians are employed to study the hyperpolarizability of polyenes {H(C 2 H 2 ) n H, n = 2, 20}. These results are compared with ab initio results. Also of interest is the large n behavior and methods to extract a value per subunit are explored.