Theoretical study of Te5 rings

被引：2

作者：

Barlow, DA ^{[1
]}

Alvarez, PK ^{[1
]}

机构：

[1] E Texas Baptist Univ, Dept Chem & Phys, Marshall, TX 75670 USA

来源：

MOLECULAR PHYSICS | 2005年 / 103卷 / 05期

关键词：

D O I：

10.1080/00268970412331327769

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：

Mass spectral studies have indicated that 370 degrees C, 10(-2) Torr Te vapour consists of mainly Te(2) along with about I 10% Te(5). Since the chalcogens S and Se are known to form ring structures, a theoretical study has been undertaken in an effort to identify stable conformers for Te(5) rings. Harti-ce-Fock and density functional methods have been utilized. Two rings have been identified, one of C(s) symmetry the other C(2). The computed geometries, atomization energies, ionization potentials and fundamental vibrational frequencies are given. All methods identify the C(s) form to be the more stable of the two and further, that the C(2) form is a transition state.

引用

页码：643 / 646

页数：4

共 21 条

[1] Laser ablation synthesis and TOF mass spectrometric identification of tellurium, sulfur and mixed tellurium-sulfur clusters [J].

Alberti, M ;

Sedo, O ;

Havel, J .

POLYHEDRON, 2003, 22 (18) :2601-2605

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] ELECTRONIC-STRUCTURE OF SELENIUM-CLUSTERS AND TELLURIUM-CLUSTERS [J].

BECKER, J ;

RADEMANN, K ;

HENSEL, F .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1991, 19 (1-4) :233-235

[4] COMPARISON BETWEEN SELENIUM AND TELLURIUM CLUSTERS [J].

BENAMAR, A ;

RAYANE, D ;

MELINON, P ;

TRIBOLLET, B ;

BROYER, M .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1991, 19 (1-4) :237-239

[5] Conformations and thermodynamic properties of sulfur homocycles.: 1.: The S5, S6, S7, and S8 molecules [J].

Cioslowski, J ;

Szarecka, A ;

Moncrieff, D .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (02) :501-505

[6] AN ABINITIO STUDY OF THE STRUCTURES, VIBRATIONAL-SPECTRA, AND ENERGETICS OF THE HOMOCYCLIC SULFUR MOLECULES S-4, S-5, S-6, S-7, S-8 [J].

DIXON, DA ;

WASSERMAN, E .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (15) :5772-5778

[7] Solar cells: past, present, future [J].

Goetzberger, A ;

Luther, J ;

Willeke, G .

SOLAR ENERGY MATERIALS AND SOLAR CELLS, 2002, 74 (1-4) :1-11

[8] THE STRUCTURE OF SELENIUM CLUSTERS - SE-3 TO SE-8 [J].

HOHL, D ;

JONES, RO ;

CAR, R ;

PARRINELLO, M .

CHEMICAL PHYSICS LETTERS, 1987, 139 (06) :540-545

[9] STRUCTURE OF SULFUR CLUSTERS USING SIMULATED ANNEALING - S-2 TO S-13 [J].

HOHL, D ;

JONES, RO ;

CAR, R ;

PARRINELLO, M .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (11) :6823-6835

[10] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

← 1 2 3 →