Adiabatic Potential Energy Surfaces for the Low-Energy Collisional Dynamics of C+(2P) Ions with H2 Molecules

被引：12

作者：

Bonfanti, Matteo ^{[1
]}

Tantardini, Gian Franco ^{[1
,2
]}

Martinazzo, Rocco ^{[1
,2
]}

机构：

[1] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy

[2] Ctr Nazl Richerche, Ist Sci & Tecnol Mol, I-20133 Milan, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2014年 / 118卷 / 33期

关键词：

ELEY-RIDEAL REACTIONS; CH+ IONS; H-ATOMS; RATE COEFFICIENTS; CROSS-SECTIONS; BASIS-SETS; INTERSTELLAR; QUANTUM; TEMPERATURE; THRESHOLD;

D O I：

10.1021/jp5031834

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 low-energy electronic states of the CH2+ molecular ion are investigated with multireference configuration interaction calculations based on complete active space self-consistent field reference wave functions using a large C(6s5p4d3f)/H(8s6p3d1f) basis set. The focus is on the three lowest-lying states describing formation and destruction of the astrophysically relevant methylidine cation CH+. Both processes are discussed in light of the topology of the relevant potential energy surfaces and their intersections.

引用

页码：6595 / 6603

页数：9

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