Progress in Quantum Chemistry Research
Erik O. Hoffman
Nova Science Publishers, Jan 1, 2007 - Science - 431 pages
This book presents new and important research from around the world in quantum chemistry which is a branch of theoretical chemistry. Quantum chemistry applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behaviour of atoms and molecules as pertaining to their reactivity is one of the applications of quantum chemistry. Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry.
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Exploring Basic Chemical Concepts with the Quantum Theory
Unifying Absolute and Chemical Electronegativity and Hardness Density
Review of MultiComponent Molecular Orbital Theory
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amino acid amides antiaromatic approximation aromaticity basis functions basis set binding energy bond lengths bosonic calculated centers charge Chem chemical action chiral cluster coefficients commutation relations compounds computed configuration copper atoms correlation corresponding crystal Cu(l density functional theory determined dihedral angles dipole effect electron density electron derealization electronegativity and hardness electronic structure equation experimental exponents fermion Figure geometry Hamiltonian Hartree-Fock hole pairs hydrogen bonds interaction interatomic intermolecular internuclear distance lattice Lett linear matrix MC MO MO method molecular ion molecular orbital molecules multi-component nuclear nuclei obtained operators optimized pairon parameters particles phase Phys porphine porphycene positronic principle protonated quantum chemistry reaction reactivity reduced binding energy resonance respectively rings rotational Scheme second bosonic spectra spin squaric acid stability studied subunity symmetry Table temperature theoretical total energy transition valence values variational vibrational wavefunction Yuryeva