Evaluation of Electron Population Terms for 〈rSe−3〉4p, 〈rS−3〉3p, and 〈rO−3〉2p: How Do HOMO and LUMO Shrink or Expand Depending on Nuclear Charges?

Electron population terms 〈${r{{- 3\hfill \atop N\hfill}}}$〉 are evaluated for N=Se, S, and O. Calculations are performed on HOMO and LUMO constructed by pure atomic 4p(Se), 3p(S), and 2p(O) orbitals, employing the 6‐311+G(3d) and/or 6‐311++G(3df,3pd) basis sets at the HF, MP2, and DFT (B3 LYP) leve...

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Veröffentlicht in:	Chemistry : a European journal 2008-08, Vol.14 (24), p.7278-7284
Hauptverfasser:	Nakanishi, Waro, Hayashi, Satoko, Narahara, Kenji, Yamaki, Daisuke, Hada, Masahiko
Format:	Artikel
Sprache:	eng ; jpn
Schlagworte:	ab initio calculations absolute shielding tensors electron population terms NMR spectroscopy
Online-Zugang:	Volltext
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