Efficient evaluation of poly-electron populations in natural bond orbital analysis
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.09.013
Abstract: Abstract We show how a simple natural orbital-based modification of Karafiloglou’s poly-electron population analysis (PEPA) [generalizing conventional one-electron natural population analysis (NPA)] allows efficient numerical evaluation of Born probabilities (populations) for an unlimited variety of… read more here.
Keywords: analysis; poly electron; bond orbital; natural bond ... See more keywords
DFT Study of the Structure, Reactivity, Natural Bond Orbital and Hyperpolarizability of Thiazole Azo Dyes
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DOI: 10.3390/ijms18020239
Abstract: The structure, reactivity, natural bond orbital (NBO), linear and nonlinear optical (NLO) properties of three thiazole azo dyes (A, B and C) were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz… read more here.
Keywords: bond orbital; thiazole azo; natural bond; hyperpolarizability ... See more keywords