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Theoretical study of the reaction of hydrogen with nitric acid: ab initio MO and TST/RRKM calculations

✍ Scribed by J.W. Boughton; Sandor Kristyan; M.C. Lin

Book ID
108430546
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
522 KB
Volume
214
Category
Article
ISSN
0301-0104

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Potential-energy surfaces for various channels of the reaction have HNO Ο© NO 2 been studied at the G2M(RCC,MP2) level. The calculations show that direct hydrogen abstraction leading to the products should be the most significant reaction mech-NO Ο© cis-HONO anism. Based on TST calculations of the rat