𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A theoretical study on the photochemical reaction of ICN in liquid Ar

✍ Scribed by Yoshiaki Amatatsu; Keiji Morokuma

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
420 KB
Volume
245
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

ICN photochemical reaction in liquid Ar has been studied theoretically based on molecular dynamics simulation. The interaction potential functions between Ar and ICN in excited states as well as in the ground state were newly developed from ab initio calculation. Three types of reactions have been found for photodissociation starting from the 3II0Γ· state, i.e. (i) a substantial fraction of ballistic dissociation to give mostly I * (2Pl/2) + CN, (ii) isomerization to INC, an isomer of ICN, and (iii) recombination to ICN. In the last two types of reactions, it has been found that non-adiabatic transition takes place repeatedly in the cage.

πŸ“œ SIMILAR VOLUMES

A theoretical study on the electron-exch
A theoretical study on the electron-exchange mechanism in the CF3H+Ar(3P) β†’CF*3 + H + Ar reaction
✍ H. Takahashi; H. Ohoyama; T. Kasai; K. Kuwata; M. Nakano; K. Yamaguchi πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 491 KB

## AhSlId The orientational dependence of the exterior electron densities was calculated by ab initio RHF method in the CFJI + Ar( lP) +CF$ + H + Ar reaction to account for the electron-exchange mechanism. The results showed that the 6ar orbital of CF3 H is responsible for the two reactive sites o

Theoretical far-infrared spectrum of HCl
Theoretical far-infrared spectrum of HCl in liquid Ar: A density dependence study
✍ A.Calvo HernΓ‘ndez; J.A. White; S. Velasco πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 515 KB

A non-Markovian theory for the dipolar absorption coefficient of polar diatomic molecules diluted in a non-polar liquid medium is applied to obtain the far-infrared spectra of HCl in liquid Ar at densities between 480 and 100 amagat and T= 162.5 K. The time correlation functions involved in the theo