๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Photodissociation: isotope effects and comparisons between theory and experiment

โœ Scribed by Michael D. Morse; Karl F. Freed; Yehuda B. Band

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
563 KB
Volume
49
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

โœฆ Synopsis

The quantum theory of photodissociation of polyatomic molecules is applied to HCN and CO* to investigate the degree to which available expcrimcntal data can be employed to uniquely determine the gross features of the unbound potential energy surfaces. For HCN it is shown that available data on CN fragment vibrational distributions is totally inadequate to determine the repulsive potential. This fact is responsible for recent disagreements in predicted isotope effects and in the role of intcrfragment repulsions. Our calculations serve as models for understanding the dependence of isotope effects and interfragment repulsions on the gross qualitative features of the repulsive surface.

๐Ÿ“œ SIMILAR VOLUMES

Sedimentation: A comparison between theo
Sedimentation: A comparison between theory and experiment
โœ J.R. Blake; P.M. Colombera ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 768 KB

A senn-empulcal approach usmg Darcy's law for flow III a porous medium IS apphed to the problem of a sedunentmg column of particles Application of the mass contmmty equations for the moisture ratto, 8, leads to a non-lmear Fokker-Planck equation with non-hnear boundary conditions m the material coor

How Large Are Low-Lying Molecular Rydber
How Large Are Low-Lying Molecular Rydberg States? Comparisons Between Experiment and Theory
โœ A.M. Halpern ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 373 KB

The "sizes" of low-lying molecular Rydberg states, estimated experimentally from the results of pressure perturbation spectroscopy, are compared with the results of ab initio molecular orbital calculations. Lennard-Jones 6-12 parameters associated with absorber-perturber pairs were assigned to the g

Kinetic isotope effects on the Menshutki
Kinetic isotope effects on the Menshutkin reaction: Theory versus experiment
โœ E. Gawlita; A. Szylhabel-Godala; P. Paneth ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 652 KB

Nitrogen, carbon and secondary deuterium kinetic isotope effects were calculated for the Menshutkin reaction between methyl iodide and para-substituted aromatic N,N-dimethylamines using quantum mechanical methods. Different semiempirical Hamiltonians and continuum solvent models were evaluated on th