AB-INITIO CALCULATIONS ON MOLECULES OF INTEREST TO INTERSTELLAR CLOUD CHEMISTRY

被引：119

作者：

BOTSCHWINA, P

HORN, M

FLUGGE, J

SEEGER, S

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1993年 / 89卷 / 13期

关键词：

D O I：

10.1039/ft9938902219

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：

Making use of CEPA-1, CCSD and CCSD(T) calculations with relatively large basis sets and taking the major anharmonicity effects into account, predictions are made for the following 12 molecules which are of interest to interstellar cloud chemistry: HC3+, H2C3H+, H2CCC, C3N, C2NC, HC2NC, HC2NCH+, HNC3, C5N, C4NC, NC3NC and HC4NC. Four of them (H2CCC, C3N, HC2NC and HNC3) have already been observed both in the laboratory as well as in the interstellar medium. The present predictions may be of help to spectroscopists and radioastronomers in their search for lines of the others.

引用

页码：2219 / 2230

页数：12

共 93 条

[1] AN ABSOLUTE PROTON AFFINITY SCALE IN THE APPROXIMATELY 130-140 KCAL MOL-1 RANGE [J].