On the Definitions of Bond Index and Valence for Correlated Wave Functions

Robert Ponec; Filip Uhlik; David L. Cooper; Karl Jug

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On the Definitions of Bond Index and Valence for Correlated Wave Functions

机译：相关波函数的键指数和价的定义

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Definitions of bond index and valence for correlated wave functions are discussed. The utility of renormalizing Wiberg bond indices is investigated for a series of simple molecules at the spin-coupled level of theory.%Prodiskutirane su definicije indeksa veze i valencije za korelirane valne funkcije. Na razini teorije vezanih spinova istražena je korisnost renormaliziranih Wibergovih indeksa veze za niz jednostavnih molekula.

机译：讨论了相关波函数的键指数和化合价的定义。在理论上自旋耦合的水平上研究了一系列简单分子对Wiberg键指数的重新规格化的实用性。％讨论了相关波函数的键指数和化合价的定义。在结合自旋理论的层面上，研究了对许多简单分子重新标准化Wiberg结合指数的效用。

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来源
《Croatica Chemica Acta》 |1996年第3期|p.933-940|共8页
作者
Robert Ponec; Filip Uhlik; David L. Cooper; Karl Jug;
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作者单位

Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Prague 6, Suchdol 2, 165 02, Czech Republic;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
中图分类化学;化学工业;化学工业;
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专利

1. Improved definition of bond orders for correlated wave functions [J] . Mayer I. Chemical Physics Letters . 2012,第Null期

机译：改进了相关波函数的债券定单定义
2. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions [J] . Chen Z., Chen X., Wu W. The Journal of Chemical Physics . 2013,第16期

机译：基于非正交轨道的N体约化密度矩阵及其在价键理论中的应用。一，内部收缩的激发价键波函数之间的哈密顿矩阵元
3. Optimized effective potential from a correlated wave function:Optimized effective potential-generalized valence bond (OEP-GVB) [J] . Richard P.Muller, Michael P.Desjarlais The Journal of Chemical Physics . 2006,第5期

机译：通过相关波函数优化有效电势：优化有效电势-化合价键（OEP-GVB）
4. Unidirectional Charge Instability of the d-Wave Resonating Valence Bond Superconductor [C] . European conference on physics of magnetism . 2009

机译：D波共振粘合性超导体的单向电荷不稳定性
5. Density Functional Theory Embedding for Correlated Wavefunctions. [D] . Goodpaster, Jason D. 2014

机译：嵌入相关波函数的密度泛函理论。
6. λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter [O] . Fuming Ying, Chen Zhou, Peikun Zheng, 1970

机译：λ-密度功能价键：基于价键的具有单变量混合参数的多构型密度泛函理论
7. Investigating István Mayer's “improved” definitions of bond orders and free valence for correlated singlet‐state wave functions [O] . David L. Cooper, Robert Ponec, Peter B. Karadakov 2021

机译：调查ISTVÁNMARER的“改进”定义债券订单和无关单态波函数的自由价
8. General Valence Bond Theory for Chemical Reactions: Formulation of the SOGVB Wavefunction [R] . Bobrowicz, F. W. 1980

机译：用于化学反应的通用价键理论：sOGVB波函数的配方

On the Definitions of Bond Index and Valence for Correlated Wave Functions

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