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Photodissociation of Acrylic Acid in the Gas Phase: An ab Initio Study

✍ Scribed by Fang, Wei-Hai; Liu, Ruo-Zhuang


Book ID
121858741
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
244 KB
Volume
122
Category
Article
ISSN
0002-7863

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## Abstract A clear and reliable theoretical investigation on dibromomethane (CH~2~Br~2~) photodissociation is desired. The calculation must consider: (i) relativistic effects; (ii) the potential energy curves (PECs) of spin‐orbit coupling states; (iii) geometry optimization by the method with both