Application of ab initio direct dynamics calculations on the ionization and electron attachment processes for the CCl3F molecule

被引：4

作者：

Takayanagi, T ^{[1
]}

Kurosaki, Y

Tachikawa, H

机构：

[1] Japan Atom Energy Res Inst, Adv Sci Res Ctr, Tokai, Ibaraki 3191106, Japan

[2] Hokkaido Univ, Grad Sch Engn, Div Mol Chem, Sapporo, Hokkaido 0608628, Japan

来源：

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | 1998年 / 176卷 / 03期

关键词：

ab initio calculations; direct dynamics; ionization; electron attachment; potential energy surface;

D O I：

10.1016/S1387-3806(98)14036-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Ab initio direct dynamics calculations have been carried out for the ionization and electron attachment processes for the CCl3F molecule in order to obtain dynamical information on these processes. CCI3F+ produced via vertical ionization directly dissociates into CCl2F+ + Cl within a very short time. It has been found that 80% of the available energy is partitioned into the relative translational energy. It has been also found that CCl3F- formed by vertical electron attachment dissociates to CCl2F + Cl-; however, the energy partitioning was very different from the CCl3F+ case. This difference in the dissociation dynamics has been discussed on the basis of the potential energy curves. (C) 1998 Elsevier Science B.V.

引用

页码：227 / 235

页数：9

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