CALCULATED SPECTROSCOPIC CONSTANTS AND THE EQUILIBRIUM GEOMETRY OF HCCCL

被引：18

作者：

HORN, M ^{[1
]}

BOTSCHWINA, P ^{[1
]}

FLUGGE, J ^{[1
]}

机构：

[1] UNIV GOTTINGEN,INST PHYS CHEM,TAMMANNSTR 6,D-37077 GOTTINGEN,GERMANY

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1993年 / 89卷 / 20期

关键词：

D O I：

10.1039/ft9938903669

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 experimental values for the ground-state rotational constants of 12 different isotopomers and vibration-rotation coupling constants calculated by the coupled electron pair approximation (CEPA) an accurate equilibrium geometry has been determined for monochloroacetylene: r(e)(CH) = 1.0605(5) angstrom, R1e(CC) = 1.2030(2) angstrom and R2e(CCl) = 1.6353(1) angstrom. The equilibrium dipole moment is calculated by CCSD(T) using a basis set of 165 contracted Gaussian-type orbitals: mu(e) = -0.433 D.

引用

页码：3669 / 3673

页数：5

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