ZIB

Hits per page

hits 1 - 2 | 2 hits

Sorting

Electronic Resource

Concerning analytical derivatives of kinetic and potential energies in the Hartree–Fock theory (1992)

Tokiwa, Hiroaki ; Ichikawa, Hiroshi ; Osamura, Yoshihiro

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 96 (1992), S. 6018-6025

add to mindlist on the mindlist

Details

ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Two analytical procedures for obtaining the derivatives of the kinetic and potential energies in the Hartree–Fock theory are presented. They are the derivation from direct differentiation of the expectation values of the kinetic and potential energies, and that from the virial theorem. Since the molecular orbital wave function in the linear combination of atomic orbitals, in which the scale factor is not optimized, does not satisfy the virial theorem, the results by those two methods are different. The derivatives are compared in relation to the adopted basis sets, incorporation of the derivatives of atomic orbitals in the basis set, universal scaling, and the internuclear coordinate.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.462642

Permalink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

Electronic Resource

Origin of steric hindrance in ethane (1994)

Tokiwa, Hiroaki ; Ichikawa, Hiroshi

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 50 (1994), S. 109-112

add to mindlist on the mindlist

Details

ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Steric hindrance has been regarded as a result of nonbonding atomic repulsion and measured in terms of empirically obtained van der Waals radii. The authors sought the cause of steric hindrance using the partial derivatives of the energy-components with respect to a nuclear coordinate. The results show that electrostatic interactions do not produce steric hindrance but the restriction on electron-movement does. Namely, the kinetic energy pressure is the first cause of steric hindrance. © 1994 John Wiley & Sons, Inc.

Additional Material: 1 Ill.