Coupled cluster calculations for the interstellar molecule HC3NH+

被引：10

作者：

Botschwina, P ^{[1
]}

Heyl, Ä ^{[1
]}

机构：

[1] Univ Gottingen, Inst Phys Chem, D-37077 Gottingen, Germany

来源：

MOLECULAR PHYSICS | 1999年 / 97卷 / 1-2期

关键词：

D O I：

10.1080/00268979909482824

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：

An accurate equilibrium structure has been established for the linear interstellar molecular cation HC3NH+: r(1e)(CH) = 1.0703 Angstrom, R-1e(C(1)C(2))= 1.2097 Angstrom, R-2e(C(2)C(3))= 1.3509 Angstrom, R-3e(C(3)N) = 1.1448 Angstrom and r(2e)(NH)= 1.0079 Angstrom. Ground-state rotational constants for less abundant isotopomers an predicted with an uncertainty of about 0.02 MHz. The equilibrium dipole moment of HC3NH+ is calculated to be 1.61 D.

引用

页码：209 / 211

页数：3

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