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Molecular orbital valence bond

Mo Y, Gao J (2000) Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method application to an SN2 reaction in water. J Comput Chem 21(16) 1458—1469... [Pg.104]

SIMULATION OF CHEMICAL REACTIONS IN SOLUTION USING AN AB INITIO MOLECULAR ORBITAL-VALENCE BOND MODEL... [Pg.247]

Simulation of chamical reactions in solution using an ab initio 247 molecular orbital-valence bond model... [Pg.315]

Liehr, A. D., Molecular Orbital, Valence Bond, and Ligand Field, J. Chem. Educ. 39, 135 (1962). [Pg.111]

The virtual orbitals are then employed to construct the set of singly- and doubly-excited configurations which provide the final MO-VB wavefunction, where the SCF-MI determinant represents the zero order state. The final wavefunction has a general Molecular Orbital-Valence Bond form ... [Pg.321]

O.J. CURNOW, A simple qualitative molecular-orbital/valence-bond description of the bonding in main group hypervalent molecules. J. Chem. Educ., 75, 910 (1998). [Pg.308]

A. The Diatomics-in-MolecuIes Method, and Mixed Molecular Orbital-Valence Bond Methods... [Pg.369]

MOVE molecular orbital valence bond (quantum chemical theory)... [Pg.337]

MOLECULAR ORBITAL - VALENCE BOND (MOVB) THEORY... [Pg.1]

Chapter 3. The Molecular Orbital-Valence Bond Theory of Excited States. [Pg.104]

According to Molecular Orbital-Valence Bond (MOYB) theory, the vast majority... [Pg.207]

Chapter 11. How to build Bridges by Molecular Orbital-Valence Bond Theory ... [Pg.341]

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A Combined Valence Bond and Molecular Orbital Theory Approach to Covalent Bonding

Bonding molecular orbital

Bonding molecular orbitals

Bridges between Molecular Orbital and Valence Bond Theories

Chemical Bonding II Valence Bond and Molecular Orbital Theories

Comparison of Qualitative Valence Bond and Molecular Orbital Theories

Equivalence of the molecular orbital and valence bond models

Field, Valence-Bond, and Molecular Orbital Theories

Localized molecular orbitals valence bonds

Methods for Getting Valence Bond Quantities from Molecular Orbital-Based Procedures

Molecular bonding

Molecular bonds/orbitals

Molecular orbital and valence bond

Molecular orbital and valence bond theories

Molecular orbital valence bond method

Molecular orbital-valence bond theory

Molecular orbitals and valence bond theory

Molecular orbitals bonding orbital

Molecular orbitals valence bond theory

Molecular orbitals valence bond wavefunction

Orbitals Molecular Orbital and Valence Bond Models

The Molecular Orbital-Valence Bond Theory of Excited States

The Relationship between Molecular Orbital and Valence Bond Wave Functions

Using Standard Molecular Orbital Software to Compute Single Valence Bond Structures or Determinants

Valence bond orbitals

Valence orbital

Valence orbitals

Valency orbitals

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