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Partial third‐order quasiparticle theory: An application to the photoelectron spectrum of S‐tetrazine
Author(s) -
Ortiz J. V.
Publication year - 1997
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(1997)63:2<291::aid-qua2>3.0.co;2-r
Subject(s) - propagator , quasiparticle , third order , self energy , tetrazine , order (exchange) , quantum mechanics , physics , valence (chemistry) , spectrum (functional analysis) , scaling , multiplicative function , statistical physics , mathematics , electron , chemistry , mathematical analysis , geometry , philosophy , superconductivity , theology , organic chemistry , finance , economics
An alternative choice of reference state averages in electron propagator theory and retention of all self‐energy terms through third‐order gives rise to the partial third‐order self‐energy approximation, P3. Quasiparticle P3 calculations avoid the chief computational bottlenecks of third‐order theory and the outer valence Green's function (OVGF). P3 requires no multiplicative factors for scaling self‐energy terms and produces better accuracy than OVGF. An application to the photoelectron spectrum of s‐tetrazine illustrates the ability of the P3 method to predict correct final state orderings. © 1997 John Wiley & Sons, Inc.