scholarly journals Theoretical study of the closed-shell d10–d10 Au(I)–Cu(I) attraction in complexes in extended unsupported chains

2011 ◽  
Vol 965 (1) ◽  
pp. 163-167 ◽  
Author(s):  
María Rodríguez-Castillo ◽  
Miguel Monge ◽  
José M. López-de-Luzuriaga ◽  
M. Elena Olmos ◽  
Antonio Laguna ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Closed Shell

THEORETICAL STUDY ON THE SECOND HYPERPOLARIZABILITY (γ) OF A HOMOGENEOUS MOLECULE IN THE BOND DISSOCIATION PROCESS: ENHANCEMENT OF γ IN THE INTERMEDIATE CORRELATION REGIME

2004 ◽  
Vol 13 (03n04) ◽  
pp. 411-416 ◽  
Author(s):  
MASAYOSHI NAKANO ◽  
SATORU YAMADA ◽  
RYOHEI KISHI ◽  
MASAHIRO TAKAHATA ◽  
TOMOSHIGE NITTA ◽  
...  
Keyword(s):  
Finite Field ◽  
Density Functional ◽  
Theoretical Study ◽  
Closed Shell ◽  
Open Shell ◽  
Neutral Systems ◽  
Dissociation Process ◽  
Second Hyperpolarizability ◽  
Bond Dissociation ◽  
Neutral Compounds

The variation in the longitudinal second hyperpolarizability (γ) in the bond-dissociation process of a homogeneous molecule ( H 2) is investigated by the finite-field (FF) approach using several ab initio molecular orbital (MO) and density functional (DF) methods. The most accurate methods (UCCSD or RCCSD) employed in this study show that the magnitude of γ value is remarkably enhanced in the intermediate dissociation region, which corresponds to the intermediate correlation regime. Such behavior suggests that the magnitudes of γ values for open-shell neutral compounds in the intermediate correlation regime are remarkably enhanced as compared to the usual closed-shell neutral systems.

Effects of the Au(I)-Au(I) closed-shell attraction on the electronic and phosphorescent properties in a series of coordination compounds: A theoretical study

2011 ◽  
Vol 111 (15) ◽  
pp. 4378-4388 ◽  
Author(s):  
Jesús Muñiz ◽  
Enrique Sansores ◽  
J. A. Reyes-nava ◽  
V.-H. Ramos-sanchez ◽  
Alfredo Olea
Keyword(s):  
Coordination Compounds ◽  
Theoretical Study ◽  
Closed Shell
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