Evaluation of electron population terms for < r(Se)(-3)>(4p), < r(S)(-3)>(3p), and < r(O)(-3)>(2p): How do HOMO and LUMO shrink or expand depending on nuclear charges?

Nakanishi W; Hayashi S; Narahara K; Yamaki D; Hada M

首页> 外文期刊>Chemistry: A European journal >Evaluation of electron population terms for < r(Se)(-3)>(4p), < r(S)(-3)>(3p), and < r(O)(-3)>(2p): How do HOMO and LUMO shrink or expand depending on nuclear charges?

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Evaluation of electron population terms for < r(Se)(-3)>(4p), < r(S)(-3)>(3p), and < r(O)(-3)>(2p): How do HOMO and LUMO shrink or expand depending on nuclear charges?

机译：（4p），（3p）和（2p）的电子填充项的评估：如何HOMO和LUMO是否会根据核电荷而收缩或扩展？

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Electron population terms < r(N)(-3)> 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 (B3LYP) levels. Se4+, Se2+, Se-0, and Se2- with the O-h symmetry are called G(A: Se) and HSe+. H2Se, and HSe- with the C-proportional to h or C-2x symmetry are named G(B: Se), here [G(A+B:Se) in all]. HOMO and LUMO in G(A+B: N) (N = Se, S, and O) satisfy the conditions of the calculations for < r(N)(-3)> . The < r(Se)(-3)>(4p), < r(S)(-3)>(3p), and < r(O)(-3)>(2p) values correlate well with the corresponding MO energies (E-N) for all calculation levels empolyed. Plots of < r(N)(-3)>(HOMO) and < r(N)(-3)>(LUMO) versus Q(N) (N = Se, S and O) ath the HF and MP2 levels are analyzed as two correlations. However, the plots at the DFT level can be analyzed as single correlation. A regression curve is assumed for the analysis. Behaviors of < r(N)(-3)> clarify how valence orbitals shrink or expand depending on Q(N). The applicability of < r(N)(-3)> is examined to establish a new method that enables LIS to analyze chemical shifts with the charge effect separately from others. A utility program derived from the Gaussian 03 (NMRANAL-NH03G) is applied to evaluate < r(N)(-3)> and examine the applicability to the NMR analysis.

机译：对N = Se，S和O评估电子总体项。对由纯原子4p（Se），3p（S）和2p（O构成的HOMO和LUMO进行计算）轨道，并在HF，MP2和DFT（B3LYP）级别采用6-311 + G（3d）和/或6-311 ++ G（3df，3pd）基础集。具有O-h对称性的Se4 +，Se2 +，Se-0和Se2-被称为G（A：Se）和HSe +。 H2Se和HSe-与C对称于h或C-2x对称，称为G（B：Se），在此[全部为G（A + B：Se）]。 G（A + B：N）（N = Se，S和O）中的HOMO和LUMO满足的计算条件。（4p），（3p）和（2p）值与相应的MO密切相关适用于所有计算级别的能量（EN）。（HOMO）和（LUMO）与Q（N）的关系图（N = Se，S和O），HF和MP2水平为分析为两个相关性。但是，可以将DFT级别的图分析为单个相关性。假定回归曲线用于分析。的行为阐明了价轨道如何根据Q（N）收缩或扩展。检验的适用性以建立一种新方法，该方法使LIS能够分析带电荷效应的化学位移，并将其与其他电荷分离。应用衍生自高斯03（NMRANAL-NH03G）的实用程序来评估r（N）（-3）并检查其在NMR分析中的适用性。

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《Chemistry: A European journal》 |2008年第24期|共7页
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Nakanishi W; Hayashi S; Narahara K; Yamaki D; Hada M;
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正文语种 eng
中图分类化学;
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ab initio calculations; absolute shielding tensors; electron population terms; NMR spectroscopy; NMR CHEMICAL-SHIFTS; MAGNETIC SHIELDING CONSTANTS; QUASI-RELATIVISTIC THEORY; RESONANCE-SPECTROSCOPY; SELENIUM-COMPOUNDS; ORGANIC SELENIUM; 3RD-ROW ATOMS; BASIS-SETS; GA-KR; DENSITY;

机译：从头计算;绝对屏蔽张量;电子种群术语;NMR光谱;NMR化学位移;磁屏蔽常数;准相对论;共振光谱;硒化合物;有机硒;3原子原子团;基态-KR;密度;

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1. Evaluation of electron population terms for < r(Se)(-3)>(4p), < r(S)(-3)>(3p), and < r(O)(-3)>(2p): How do HOMO and LUMO shrink or expand depending on nuclear charges? [J] . Nakanishi W, Hayashi S, Narahara K, Chemistry: A European journal . 2008,第24期

机译：（4p），（3p）和（2p）的电子填充项的评估：如何HOMO和LUMO是否会根据核电荷而收缩或扩展？
2. Electron induced collisional population decay rates for levels of 3p(5)4s and 3P(5)4p manifolds of ArI in plasma [J] . Pokrzywka B. Physica Scripta: An International Journal for Experimental and Theoretical Physics . 2002,第6期

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4. Lumineasence dynamics of alq_3-based multilayer structures in terms of HOMO and LUMO energy discontinuity [C] . Shizuo Fujita, Tadahiro Nakazawa, Mitsuru Asano, Symposium on electrical, optical, and magnetic properties of organic solid-state materials . 2000

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Evaluation of electron population terms for < r(Se)(-3)>(4p), < r(S)(-3)>(3p), and < r(O)(-3)>(2p): How do HOMO and LUMO shrink or expand depending on nuclear charges?

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