Infrared Spectra of Rh12C and Rh13C in Solid Neon and Solid Argon

被引：0

作者：

Gong, Yu ^{[1
]}

Andrews, Lester ^{[1
]}

Goncalves, Antonio P. ^{[2
,3
]}

Pereira, Claudia C. L. ^{[2
]}

Marcalo, Joaquim ^{[2
]}

机构：

[1] Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA

[2] Inst Tecnol & Nucl, Unidade Ciencias Quim & Radiofarmaceut, P-2686953 Sacavem, Portugal

[3] CFMCUL, P-2686953 Sacavem, Portugal

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 528卷

关键词：

DENSITY-FUNCTIONAL CALCULATIONS; AB-INITIO PSEUDOPOTENTIALS; ELECTRONIC-STRUCTURE; TRANSIENT MOLECULES; ENERGY LEVELS; RHC MOLECULE; RHODIUM; BOND; HYDRIDES; STATES;

D O I：

10.1016/j.cplett.2012.01.021

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：

Laser ablated Rh/C alloys produced rhodium and carbon atoms, which react spontaneously to form the RhC molecule in solid argon and neon. Identification of RhC in the matrix IR spectra is supported by carbon-13 substitution and B3LYP density functional frequency calculations. The neon frequency is only 1.6 cm (1) lower than the gas phase fundamental, and the argon matrix red-shift of 15.8 cm (1) is typical for metal species. Geometry optimizations of Ar-RhC complexes gave very long Ar-RhC distances. We suggest weak Van der Waals interactions between RhC and matrix atoms. Although Rh2C and RhC2 species are predicted to be stable, no trace can be found for them in our IR spectra. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：7 / 10

页数：4

共 39 条

[1] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].

ANDRAE, D ;

HAUSSERMANN, U ;

DOLG, M ;

STOLL, H ;

PREUSS, H .

THEORETICA CHIMICA ACTA, 1990, 77 (02) :123-141

[2] MATRIX INFRARED SPECTRUM OF OF AND DETECTION OF LIOF [J].

ANDREWS, L ;

RAYMOND, JI .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (07) :3078-&

[3] Matrix infrared spectra and density functional calculations of transition metal hydrides and dihydrogen complexes [J].

Andrews, L .

CHEMICAL SOCIETY REVIEWS, 2004, 33 (02) :123-132

[4] Infrared spectra and density functional theory calculations on transition metal nitrosyls. Vibrational frequencies of unsaturated transition metal nitrosyls [J].

Andrews, L ;

Citra, A .

CHEMICAL REVIEWS, 2002, 102 (04) :885-911

[5] Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory [J].

Arbuznikov, AV ;

Vaara, J ;

Kaupp, M .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (05) :2127-2139

[6] The electronic structure and spectrum of RhC:: New bands in the 400-500 nm region, interacting 2Σ+ and 2Π states, and deperturbation [J].

Balfour, WJ ;

Fougère, SG ;

Heuff, RF ;

Qian, CXW ;

Zhou, C .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1999, 198 (02) :393-407

[7] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[8] ESR AND OPTICAL SPECTROSCOPY OF RHC MOLECULE AT 4 DEGREES K [J].

BROM, JM ;

WELTNER, W ;

GRAHAM, WRM .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (10) :4116-&

[9] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE RARE-EARTH ELEMENTS [J].

DOLG, M ;

STOLL, H ;

PREUSS, H .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (03) :1730-1734

[10]

Frisch M. J., 2016, Gaussian 03 Revision B.03

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