HC3P:: results of coupled cluster calculations

被引：7
|
作者：
Botschwina, P [1 ]
Merzliak, T [1 ]
Schulz, B [1 ]
Heyl, A [1 ]
机构：
[1] Univ Gottingen, Inst Phys Chem, D-37077 Gottingen, Germany
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 517卷
关键词：
HC3P; equilibrium structure; dipole moment; vibration-rotation coupling constants; coupled cluster calculations;
D O I：
10.1016/S0022-2860(99)00259-8
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：
On the basis of CCSD(T) calculations, an accurate equilibrium geometry (uncertainties in bond lengths: ca. 0.0005 Angstrom) has been established for linear HC3P. The CP equilibrium bond length is 1.5515 Angstrom and thus slightly longer than in HCP. Harmonic vibrational wavenumbers, vibration-rotation coupling constants and l-type doubling constants are reported. Accurate groundstate rotational constants are predicted for C-13 substituted species. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：301 / 306
页数：6
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