## I A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results a
โฆ LIBER โฆ
Application of miller's classical path approximation to the calculation of the shape of one-dimensional anharmonic probability distributions
โ Scribed by John F. Stanton
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 383 KB
- Volume
- 132
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Miller's classical-limit expression for the thermally averaged probability distribution of an ensemble of one-dimensional oscillators is applied to a model anharmonic system, the Morse oscillator. It is shown that this method, which requires no knowledge of the stationary state wavefunctions or eigenvalues, accurately characterizes the shape of the distribution function at very low as well as higher temperatures.
๐ SIMILAR VOLUMES
Distributed basis sets of s-type Gaussia
โ
S. Wilson
๐
Article
๐
1996
๐
John Wiley and Sons
๐
English
โ 799 KB