A Guide to Molecular Mechanics and Quantum Chemical by Warren J Hehre

By Warren J Hehre

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By Warren J Hehre

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Extra resources for A Guide to Molecular Mechanics and Quantum Chemical Calculations

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1 N! χ1(1) χ2(1) χn(1) χ1(2) χ2(2) χn(2) χ1(N) χ2(N) χn( N) (7) * All evidence points to the validity of the Born-Oppenheimer approximation with regard to the calculation of molecular structure and relative energetics among other important “chemical observables”. ** From this point on, we will use the terms “electronic Schrödinger equation” and “Schrödinger equation” interchangeably. *** Antisymmetry is a requirement of acceptable solutions to the Schrödinger equation. The fact that the determinant form satisfies this requirement follows from the fact that different electrons correspond to different rows in the determinant.

Møller-Plesset theory terminated to second-order, or MP2, is perhaps the simplest model based on electron promotion which offers improvement over Hartree-Fock theory. It is well-defined and leads to unique results. * Analytical first energy derivatives are available making geometry (and transition-state geometry) optimization routine. Frequency evaluation typically needs to be performed by numerical differentiation of (analytical) first energy derivatives, but is still practical for molecules of moderate size.

The first term in equation 37 may be expanded as follows. molecular orb itals occ unocc E(2) = ΣΣ ΣΣ(ε a i

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