download0 view127
twitter facebook

공공누리This item is licensed Korea Open Government License

Title
Ab initio molecular dynamics simulations of excited hydrogen halides
Author(s)
Kolaski이식이은철
Publication Year
2009-11-12
Abstract
Using excited-state ab initio molecular dynamics simulations employing the complete-active-space selfconsistent-field approach, we study the mechanism of photodissociation in terms of time evolution of structure, kinetic energy, charges and potential energy for the first excited state of hydrogen halides and methyl halides. Although the hydrogen halides and methyl halides are similar in the photodissociation mechanism, their dynamics are slightly different. The presence of the methyl group causes delay in photodissociation as compared to hydrogen halides.
Keyword
hydrogen halide; molecular dynamics; ab initio; excited hydrogen halide
Journal Title
Chemical physics letters
Citation Volume
482
ISSN
0009-2614
Files in This Item:
There are no files associated with this item.
Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/13782
Export
RIS (EndNote)
XLS (Excel)
XML

Browse