High-Resolution Spectroscopy of C3 around 3 μm

被引：22

作者：

Krieg, Juergen ^{[1
]}

Lutter, Volker ^{[1
]}

Endres, Christian P. ^{[1
]}

Keppeler, Imke H. ^{[2
]}

Jensen, Per ^{[2
]}

Harding, Michael E. ^{[3
,4
]}

Vazquez, Juana ^{[4
]}

Schlemmer, Stephan ^{[1
]}

Giesen, Thomas F. ^{[5
]}

Thorwirth, Sven ^{[1
]}

机构：

[1] Univ Cologne, Inst Phys 1, D-50937 Cologne, Germany

[2] Berg Univ Wuppertal, D-42097 Wuppertal, Germany

[3] Karlsruhe Inst Technol, Inst Nanotechnol, D-76021 Karlsruhe, Germany

[4] Univ Texas Austin, Ctr Theoret Chem, Dept Chem & Biochem, Austin, TX 78712 USA

[5] Univ Kassel, Fachbereich Phys 10, D-34132 Kassel, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 117卷 / 16期

基金：

美国国家科学基金会;

关键词：

GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; DIODE-LASER SPECTROSCOPY; CARBON CLUSTERS; VIBRATION; BAND; CCC; C3; TRANSITION; MATRICES;

D O I：

10.1021/jp3119204

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：

We report on the detection of the (10(0)1) <- (00(0)0) vibrational band of gas phase C-3 and the two of its mono C-13 substituted isotopologs in the infrared region around 3200 cm(-1). Additionally, the associated hot band (11(1)1) <- (01(1)0) has been assigned for the parent isotopolog. Spectra have been recorded using a supersonic jet spectrometer with a laser ablation source in combination with a continuous wave optical parametric oscillator as radiation source. High-level quantum-chemical ab initio calculations have been performed and used to assist the assignment A combined fit for the vibrational states of C-3 found in this study has been done together with previously reported high-resolution data to increase the accuracy of the molecular parameters, especially for the ground state. The vibrational energies are 3260.126, 3205.593, and 3224.751 cm(-1) for the (10(0)1) state of C-3, (CCC)-C-12-C-13-C-12, and (CCC)-C-13-C-12-C-12, respectively. The (11(1)1) state of C-3 has been found to be at 3330.509 cm(-1).

引用

页码：3332 / 3339

页数：8

共 32 条

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