Theoretical study on the non-adiabatic photodissociation process of argon cluster ions Ar{sub 7}{sup +}

Conference · Sat Dec 31 04:00:00 EST 1994

OSTI ID:107070

Ikegami, Tsutomu; Iwata, Suehiro ^[1]

---

1. Keio Univ. Yokohama (Japan)

The photodissociation process of argon cluster ion is studied by using the molecular dynamics method with non-adiabatic transitions. The potential energy surfaces and the electronic states are calculated with the diatomics-in-molecules (DIM) Hamiltonian. The initial configurations are sampled from the classical trajectory paths on the potential energy surface of the electronic ground state. The non-adiabatic process is treated with the scheme proposed by J.C. Tully with a slight modification. The method is applied to the photodissociation process of Ar{sub 7}{sup +}. The calculated kinetic energy distribution and angular distribution of the photofragment are in good agreement with the experimental results, but the branching ratio between Ar{sup +} and Ar{sub 2}{sup +} fragment ions is not.

• OSTI ID: 107070
• Report Number(s): CONF-9402143--; CNN: Grant 05453024; Grant 04243104
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ARGON COMPOUNDS
ATOMIC CLUSTERS
CATIONS
ELECTRONIC STRUCTURE
HAMILTONIAN FUNCTION
MATHEMATICAL MODELS
PHOTOCHEMICAL REACTIONS
POTENTIAL ENERGY
QUANTUM MECHANICS