Analysis of the H+D2 reaction mechanism through consideration of the intrinsic reactant polarisation

被引：22

作者：

Aldegunde, J.

Alvarino, J. M.

Kendrick, B. K.

Rabanos, V. Saez

de Miranda, M. P. ^{[1
]}

Aoiz, F. J.

机构：

[1] Univ Leeds, Sch Chem, Leeds LS2 9JT, W Yorkshire, England

[2] Univ Salamanca, Grp Dinam Mol, Dept Quim Fis, Fac Ciencias Quim, E-37008 Salamanca, Spain

[3] Los Alamos Natl Lab, Theoret Div T12 MSB268, Los Alamos, NM 87545 USA

[4] Univ Politecn Madrid, Escuela Tecn Super Ingn Montes, Dept Quim & Bioquim, E-28040 Madrid, Spain

[5] Univ Complutense, Fac Quim, Dept Quim Fis, E-28040 Madrid, Spain

[6] Univ Oxford, Dept Chem, Oxford OX1 3QZ, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2006年 / 8卷 / 42期

关键词：

D O I：

10.1039/b609363a

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 effect of reactant polarisation on the dynamics of the title reaction at collision energies up to 1.6 eV is analysed in depth. The analysis takes advantage of two novel theoretical concepts: intrinsic reaction properties and stereodynamical portraits. Exact quantum methods are used to determine the polarisation moments that quantify the intrinsic reactant polarisation at various levels of detail, including or not product state and/or scattering angle resolution. The data is then examined with the aid of stereodynamical portraits, which facilitate the rationalisation of the stereochemical effects that are relevant for the reaction dynamics. This allows for detailed characterisations of the so-called direct and delayed reaction mechanisms.

引用

页码：4881 / 4896

页数：16

共 49 条

[1] How reactants polarization can be used to change and unravel chemical reactivity [J].