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

页码：301 / 306

页数：6

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