Theoretical study of the O(3P)+HCNO reaction

被引：14

作者：

Feng, Wenhui ^{[1
]}

Hershberger, John F. ^{[1
]}

机构：

[1] N Dakota State Univ, Dept Chem & Mol Biol, Fargo, ND 58105 USA

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 457卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.04.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The potential energy surface for the reaction of O( P-3) with HCNO ( fulminic acid) has been studied using ab initio methods. Critical points were optimized at the DFT-B3LYP/ 6-311++ G( d,p) level of theory, combined with single point energy calculations at the CCSD( T)/6-311++G( d, p) level. Two key critical points were re-optimized at the CCSD( T)/6-31G( d, p) level, showing a slight entrance barrier for the reaction. The energetically accessible reaction paths from an HC(O) NO complex lead to H + CO + NO and HCO + NO products. The calculations are in qualitative agreement with previous experimental results. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：307 / 311

页数：5

共 24 条

[1] INVESTIGATION OF THE REACTION OF (CH2)-C-3 WITH NO AT HIGH-TEMPERATURES [J].

BAUERLE, S ;

KLATT, M ;

WAGNER, HG .

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1995, 99 (02) :97-104

[2]

Chase Jr M. W., 1998, J PHYS CHEM REF DATA

[3] FTIR study of the products of the reaction between HCCO and NO [J].

Eickhoff, U ;

Temps, F .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (02) :243-251

[4] Formation of HCNO and HCN in the 193 nm photolysis of H2CCO in the presence of NO [J].

Eshchenko, G ;

Köcher, T ;

Kerst, C ;

Temps, F .

CHEMICAL PHYSICS LETTERS, 2002, 356 (1-2) :181-187

[5] Kinetics of the O+HCNO reaction [J].

Feng, Wenhui ;

Hershberger, John F. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (42) :10654-10659

[6] Kinetics of the CN+HCNO reaction [J].

Feng, Wenhui ;

Hershberger, John F. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (44) :12184-12190

[7] Kinetics of the NCO plus HCNO reaction [J].

Feng, Wenhui ;

Hershberger, John F. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (19) :3831-3835

[8] Kinetics of the OH plus HCNO reaction [J].

Feng, WH ;

Meyer, JP ;

Hershberger, JF .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (13) :4458-4464

[9]

Frisch M. J., 2016, J AM CHEM SOC, DOI DOI 10.1021/JA205566W

[10] An FTIR study of the products of the reaction between CH2((X)over-tilde(3)B(1)) and NO [J].

Grussdorf, J ;

Temps, F ;

Wagner, HG .

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1997, 101 (01) :134-138

← 1 2 3 →