๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

An effective hamiltonian method for valence-electron molecular calculations

โœ Scribed by S. Katsuki; S. Huzinaga

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
268 KB
Volume
152
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

โœฆ Synopsis

A consistent use of the spectral representation is made to develop an effective Hamiltonian for molecular calculations in which only active electrons are dealt with, keeping other electrons frozen. The effective Hamiltonian is prepared without invoking any parameter fitting and adjusting procedures. Preliminary applications of the method to N2, P,, and As? have produced encouraging results.

๐Ÿ“œ SIMILAR VOLUMES

Valence effective Hamiltonian method for
Valence effective Hamiltonian method for molecular fragments
โœ Ronald E. Hammer; Kenneth M. Sando ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 456 KB

The valence effective Hamiltonian method has been applied to the calculation of the electronic structures of molecular fragments. With increasing fragment size, charge densities and isolated orbital energies rapidly converge to those determined from a full molecule calculation.

Method of calculating band shape for mol
Method of calculating band shape for molecular electronic spectra
โœ Pearl, Greg M.; Zerner, M. C.; Broo, Anders; McKelvey, John ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 566 KB

A method for approximating the band shape of molecular electronic transitions based on a single geometric configuration is described. The band shape is modeled using an empirical parameter to estimate the width at half-height for each transition. In addition to generating a shape for allowed transit

On an application of the intermediate Ha
On an application of the intermediate Hamiltonian method for molecular systems
โœ Rikuzo Seto; Ivan V. Stankevich ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 188 KB ๐Ÿ‘ 2 views

An application of the intermediate Hamiltonian method is reported in estimation of the lower bounds to the potential energy curve of the hydrogen molecule ion. An improvement of the method and its limitation are also discussed.

An extended variational method for calcu
An extended variational method for calculating molecular multipole polarizabilities
โœ Jean-Louis Rivail; Alain Cartier ๐Ÿ“‚ Article ๐Ÿ“… 1979 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 388 KB

The improvement proposed by ShuMa and Easa to the variational calculation of multipoie pokuizabdities of atoms has been applied to molecules. The convergence of the technique appears to be fair but the accuracy of the results is stron& dependent on the quality of the initial wavefunction. in the cas