NF(a)+HF was studied by using ab initio methods. The geometries and frequencies for all species were calculated at MP2(FULL)/6-31G(d) level of theory. The energies of ail species were further calculated using Gaussian 2 theory. The result implies that the reaction proceeds via an addition-elimination mechanism on the lowest singlet potential surface. The addition processes form HNF2 molecules as the intermediates without barriers. The metastable radical NF(a) is formed by unimolecular HF elimination reactions via three-centered transition state. The best estimation of the heat of reaction is -119.4 kJ/mol at 298 K. The energy of the transition state forming NF(a) is 98.4 kJ/mol lower than the reactants. The intermediate HNF2 with an energy of 313.5 kJ/mol lower than the reactants is the lowest point on the potential surface. Since the overall activation energy is negative, the title reaction is expected to be a good chemical source of NF(a) radical which was found experimentally. [publication_type] => J [begin_page] => 1904 [article_dt] => Article [author_en] => Guo, JZ; Deng, CH [volume] => 17 [get_data] => 2018-08-29 [publisher] => HIGHER EDUCATION PRESS [keyword_en] => Ab initio calculation; reaction mechanism; Gaussian-2 theory [page] => 1904-1908 [keyword_plu] => + NF2 REACTION; MOLECULAR-ENERGIES; GAUSSIAN-2 THEORY; SYSTEM [format_publication_cn] => 112be9cb2f30361719ed2bc572ba4a22192440272 [publication_iso] => Chem. J. Chin. Univ.-Chin. [format_title_en_publication_en_pub_year] => db950efe7d3f5ff26d67b894ebfd8d5b23515139 [format_title_en] => 733e2bd779b4a1c244c85369a0a83459-668380247 [publisher_city] => BEIJING [pub_date] => DEC [cauthor_order] => 1 [hx_id] => 2371 [reference_No] => 14 [format_issn_issue_page_pub_year] => 0dd3219a8142c1d3998f7dbb783ca74c-576610410 [cite_awos] => 1 [wos_No] => WOS:A1996VZ69500023 [format_wos_No] => 77901520c03c3025ac24eec37050f7ca-1680972876 [wos_sub] => Chemistry, Multidisciplinary [research_area] => Chemistry [cauthor_back] => Guo, JZ [check_180] => 0 [publisher_ad] => SHATANHOU ST 55, BEIJING 100009, PEOPLES R CHINA [title_en] => Ab initio study of H+NF2->NF(alpha)+HF reaction [format_publication_en] => 4eabdd9afe3fe566a165b6e1c3e0dbbd-130083487 [jl_article_dt] => 期刊论文 [id] => uwoyvmUBFjIhTVEbd1F7 [tags] => 0 ) ) 1-->