A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy

被引：6

作者：

Bader, Frederik ^{[1
]}

Lindic, Tilen ^{[1
]}

Paulus, Beate ^{[1
]}

机构：

[1] Free Univ Berlin, Inst Chem & Biochem, D-14195 Berlin, Germany

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2020年 / 41卷 / 08期

关键词：

matrix isolation; carbon dioxide; cluster modeling; CARBON-DIOXIDE; VIBRATIONAL SHIFTS; CO2; DIMERS; ENERGIES; SURFACES; SPECTRA; POINTS;

D O I：

10.1002/jcc.26123

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Matrix isolation is a fundamental tool for the synthesis and characterization of highly reactive novel species and investigation of unusual bonding situations. Ab initio descriptions of guest-host interactions in matrix isolation are highly demanding, as the weak interactions between guest and host can influence the former's oftentimes challenging electronic structure. In this study, the matrix effects on a single CO2 molecule in an argon matrix were investigated with dispersion-corrected density functional theory calculations. Three different guest-host structures were described by bulk models employing periodic boundary conditions as well as cluster models. The calculations were analyzed with respect to structural features of the CO2 molecule and its immediate surroundings. Also, the molecule's harmonic frequencies were determined. The calculated frequencies were in qualitative agreement with experimental observations. The cluster models produced comparable results given that the clusters were large enough to reproduce the structural features of the bulk model. (c) 2019 Wiley Periodicals, Inc.

引用

页码：751 / 758

页数：8

共 40 条

[11] STRUCTURE OF CARBON-DIOXIDE DIMERS TRAPPED IN SOLID RARE-GAS MATRICES [J].

GUASTI, R ;

SCHETTINO, V ;

BRIGOT, N .

CHEMICAL PHYSICS, 1978, 34 (03) :391-398

[12]

Herzberg G., 1945, Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of Polyatomic Molecules, VII, P274

[13]

Herzberg G, 1966, MOL SPECTRA MOL STRU, VIII, P598

[14] VMD: Visual molecular dynamics [J].

Humphrey, W ;

Dalke, A ;

Schulten, K .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1996, 14 (01) :33-38

[15]

Jovan Jose K. V., 2008, J CHEM PHYS, V128

[16] CAVER Analyst 2.0: analysis and visualization of channels and tunnels in protein structures and molecular dynamics trajectories [J].

Jurcik, Adam ;

Bednar, David ;

Byska, Jan ;

Marques, Sergio M. ;

Furmanova, Katarina ;

Daniel, Lukas ;

Kokkonen, Piia ;

Brezovsky, Jan ;

Strnad, Ondrej ;

Stourac, Jan ;

Pavelka, Antonin ;

Manak, Martin ;

Damborsky, Jiri ;

Kozlikova, Barbora .

BIOINFORMATICS, 2018, 34 (20) :3586-3588

[17]

KNOZINGER E, 1995, J PHYS CHEM-US, V99, P4906

[18] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[19] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[20] A theoretical study of CO2 and N2O molecules trapped in an argon matrix:: Vibrational energies, and transition moments for low-lying levels and IR bar spectra [J].

Lakhlifi, A ;

Chabbi, H ;

Dahoo, PR ;

Teffo, JL .

EUROPEAN PHYSICAL JOURNAL D, 2000, 12 (03) :435-448

← 1 2 3 4 →