Dergiler / Physical Sciences / 2012 / Cilt: 7 Sayı: 1

TIME DEPENDENT WAVE PACKET CALCULATIONS AT STATE-TO-STATE LEVEL: Li+H2+ EXAMPLE

BYRESEL KUANTUM SEVYYELERY YÇYN ZAMANA BA?LI DALGA PAKETY HESAPLAMALARI: Li+H2+ ÖRNE?Y

Emine ASLAN, Niyazi BULUT

Sayfa
19–27
DOI
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Özet

In this work, the dynamics and kinetics of the Li+H2+ reaction and its isotopic variance have been studied by means of quantum mechanical (QM) real wave packet method on the ab initio potential energy surface of Martinazzo et al.[1]. Initial state selected reaction probabilities and ro-vibrational distributions integral cross section at fix collision energies are obtained.

Abstract

Bu çaly?mada, Martinazzo ve di?erleri tarafyndan [1] hesaplanan bir ab initio potansiyel enerji yüzeyi üzerinde Li+H2+ ve izotoplary için kuantum mekaniksel dalga paketi metodu kullanylarak reaksiyon ihtimaliyetleri ve titre?im-dönme da?ylymlary için integral tesir kesitleri sabit çarpy?ma enerjilerinde elde edildi.

Anahtar kelimeler: REACTION DYNAMICS, REACTIVE SCATTERING, REACTION PROBABILITY, CROSS SECTION, WAVE PACKET,

TIME DEPENDENT WAVE PACKET CALCULATIONS AT STATE-TO-STATE LEVEL: Li+H2+ EXAMPLE — AJindex