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[en] Ab initio calculations using the 4-31G and STO-3G basis sets have been performed to estimate the hydrogen-bond energies and distances of the HCN...HCN, HC3N...HCN, HCN...HC3N, and HC3N...Cchemical bondHC3N complexes. These calculations indicate that both are determined essentially by the nature of the proton donor molecule (PD). An accentuated increase of polarity has been found on each complex due to the H-bond formation. The perturbation of the N...H interaction on the infrared intensity parameters of these atoms has been analyzed from their atomic polar tensors (APTs) using the charge-charge flux-overlap (CCFO) model. This analysis indicates that the P/sub xx//sup (Nb)/ and P/sub xx//sup (Hb)/ elements associated with the deformation modes are practically unaltered due to the formation of the H bond. On the other hand, the P/sub zz//sup Nb)/ and P/sub zz//sup (Hb)/ elements associated with the C identical with N/sub b/ and H/sub b/-C stretching modes are increased by a factor of ∼ 2. This increase is principally due to the charge flux term. Their results also show that approximately half the increase in the charge flux term P/sub zz//sup (Hb)/(CF) comes from the charge transfer, whereas the other half comes from the polarization contribution. However, the major contribution to the P/sub zz//sup (Nb)/(CF) term comes from the polarization contribution
Journal
No abstract available
Journal
Ciencia e Cultura; ISSN 0009-6725; 
; v. 33(7); p. 434
; v. 33(7); p. 434
No abstract available
Journal
Ciencia e Cultura; ISSN 0009-6725; ; v. 33(7); p. 434
; v. 33(7); p. 434
No abstract available
Source
Palermo, Nely; Araújo Júnior, Hermínio Ismael; Machado, Fábio Braz; Corval, Artur; Valente, Sérgio de Castro; Dal'Bó, Patrick Fuhr (eds.); Sociedade Brasileira de Geologia, Rio de Janeiro, RJ (Brazil); 2055 p; ISBN 978-85-99198-20-9; ; 2018; p. 944; Rio 2018: 49. Brazilian congress of geology; Rio de Janeiro, RJ (Brazil); 20-24 Aug 2018; 7. symposium on volcanism and associated environments; Rio de Janeiro, RJ (Brazil); 20-24 Aug 2018; 9. symposium of cretaceous of Brazil; Rio de Janeiro, RJ (Brazil); 20-24 Aug 2018; Available from the Library of the Brazilian Nuclear Energy Commission, Rio de Janeiro
; 2018; p. 944; Rio 2018: 49. Brazilian congress of geology; Rio de Janeiro, RJ (Brazil); 20-24 Aug 2018; 7. symposium on volcanism and associated environments; Rio de Janeiro, RJ (Brazil); 20-24 Aug 2018; 9. symposium of cretaceous of Brazil; Rio de Janeiro, RJ (Brazil); 20-24 Aug 2018; Available from the Library of the Brazilian Nuclear Energy Commission, Rio de Janeiro
[en] Transfer of atomic polar tensors are used in order to expect the intensities of trans-difluorethylene. (A.R.H.)
[pt]
Utiliza-se a transferencia de tensores polares atomicos para prever as intensidades do trans-difluoretileno. (A.R.H.)Journal
Quimica Nova; ISSN 0100-4042; ; v. 5(3); p. 58-60
; v. 5(3); p. 58-60
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