Introduction to Computational Chemistry: Teaching Hückel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization

2014 ◽  
Vol 92 (2) ◽  
pp. 291-295 ◽  
Author(s):  
Joshua Litofsky ◽  
Rama Viswanathan
Keyword(s):  
Computational Chemistry ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Chemistry Teaching ◽  
Matrix Diagonalization ◽  
Hückel Molecular Orbital Theory

Application of Computational Chemistry into the Teaching of Molecular Orbital Theory

Daxue Huaxue ◽  
2017 ◽  
Vol 32 (10) ◽  
pp. 61-66
Author(s):  
Yu-Fen ZHOU ◽  
◽  
Yan-Ju YANG ◽  
Bo-Tao TENG ◽  
Keyword(s):  
Computational Chemistry ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory

scholarly journals Application of Huckel Molecular Orbital Theory (HMO) on Hetero-Conjugated Molecule, 3-Aminopropenal

2001 ◽  
Vol 71 (3) ◽  
pp. 460-465
Author(s):  
Biljana B. Arsic ◽  
Jovica V. Urosevic ◽  
Miroslav M. Mitic
Keyword(s):  
Quantum Mechanics ◽  
Carbonyl Group ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Conjugation System ◽  
Chemistry Students ◽  
Hückel Molecular Orbital Theory ◽  
Secular Determinant ◽  
Conjugated Molecule

Very often the application of quantum mechanics into chemistry represents a challenging task for chemistry students. However, this can be very usual exercise, and we have shown the easiness on the molecule of 3-aminopropenal, which is an interesting example because of the existence of the conjugation system consisting of the carbonyl group, alkenyl system and the lone electronic pair on nitrogen without any symmetry. Coefficients obtained using the Huckel secular determinant were -2.0484, -1.7328, -0.7827, +0.4892 and +1.5747.

Tetrahedral bond length and angle variations in germanates

1977 ◽  
Vol 30 (8) ◽  
pp. 1673 ◽  
Author(s):  
RJ Hill ◽  
SJ Louisnathan ◽  
GV Gibbs
Keyword(s):  
Bond Length ◽  
Molecular Orbital ◽  
Valence Electron ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Solid Materials ◽  
Electron Population ◽  
Population Analyses ◽  
Tetrahedral Bond ◽  
Hückel Molecular Orbital Theory

Individual Ge-O bond lengths of 24 germanate tetrahedra in solid materials are observed to increase with decreasing <O-Ge-O>3, the average of the three O-Ge-O angles common to each bond, and with 1/cos(Ge-O-Ge). These correlations are examined in terms of valence electron population analyses obtained from extended Huckel molecular orbital theory.

scholarly journals Huckel theory with overlap for the three-electron bond

1978 ◽  
Vol 31 (1) ◽  
pp. 199 ◽  
Author(s):  
RD Harcourt
Keyword(s):  
Molecular Orbital ◽  
Stabilization Energy ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Constructive Interference ◽  
Hückel Theory ◽  
Resonance Stabilization ◽  
Hückel Molecular Orbital Theory

For a three-electron bond between two equivalent atoms, Huckel molecular orbital theory with overlap generates a resonance stabilization energy which is formally identical to that obtained from molecular orbital theory when electronic repulsions are included and the Mulliken approximation (ab ≈ ½S(aa+bb)) is invoked. The latter energy is the constructive interference energy.

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