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Quantum chemical molecular dynamics

✍ Scribed by Brett I. Dunlap

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
194 KB
Volume
69
Category
Article
ISSN
0020-7608

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✦ Synopsis

Approximations can be consistent with the very high accuracy associated with traditional quantum chemistry provided that the approximations are variational.

Ž . Variational approximations include the linear combination of atomic orbitals LCAO approximation of Hartree᎐Fock᎐Roothaan theory. In density functional theory, variationality usually requires that approximations be made in the expression for the energy which variationally yields the Kohn᎐Sham᎐Roothaan equations. These ideas are illustrated in a derivation of accurate forces for quantum chemical molecular dynamics using the very efficient analytic X ␣ method. This method is used to follow directly the Ž . time evolution of collisions in a collinear NO system and the excited-state dynamics 12 of ICN and ICH photodissociation.

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