Mindless chemistry

被引：199

作者：

Bera, PP ^{[1
]}

Sattelmeyer, KW ^{[1
]}

Saunders, M ^{[1
]}

Schaefer, HF ^{[1
]}

Schleyer, PV ^{[1
]}

机构：

[1] Univ Georgia, Ctr Computat Chem, Athens, GA 30605 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 13期

关键词：

D O I：

10.1021/jp057107z

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：

Applications of ail automated stochastic search procedure for locating all possible minima with a given composition are illustrated by the pentatomic molecules BCNOS, CAlSiPS, C4B-, C4Al-, and CBe42-, as well as by C6Be, the C6Be2- dianion, and C6H2. All previously identified minima were reproduced, and many new structures, often with nonintuitive geometries, were found.

引用

收藏

页码：4287 / 4290

页数：4

相关论文

共 33 条

[1] Structure of the NaxClx+1- (x=1-4) clusters via ab initio genetic algorithm and photoelectron spectroscopy [J].

Alexandrova, AN ;

Boldyrev, AI ;

Fu, YJ ;

Yang, X ;

Wang, XB ;

Wang, LS .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (12) :5709-5719

[2]

Back T., 1990, EVOLUTIONARY ALGORIT

[3] CLUSTER IONS IN THE LASER MASS-SPECTRA OF BORON-CARBIDE [J].

BECKER, S ;

DIETZE, HJ .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES, 1988, 82 (03) :287-298

[4]

BERA PP, 2004, AUTOMATED STOCHASTIC

[5] DETECTION OF C-5 IN THE CIRCUMSTELLAR SHELL OF IRC+10216 [J].

BERNATH, PF ;

HINKLE, KH ;

KEADY, JJ .

SCIENCE, 1989, 244 (4904) :562-564

[6] Investigating bonding in small silicon-carbon clusters:: Exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics [J].

Bertolus, M ;

Finocchi, F ;

Millié, P .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (09) :4333-4343

[7] Scanning the potential energy surface of iron clusters:: A novel search strategy [J].

Bobadova-Parvanova, P ;

Jackson, KA ;

Srinivas, S ;

Horoi, M ;

Köhler, C ;

Seifert, G .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (09) :3576-3587

[8] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[9] Locating critical points on multi-dimensional surfaces by genetic algorithm: test cases including normal and perturbed argon clusters [J].

Chaudhury, P ;

Bhattacharyya, SP .

CHEMICAL PHYSICS, 1999, 241 (03) :313-325

[10] SiC2P:: A promising molecule with two stable cyclic isomers [J].

Chen, GH ;

Ding, YH ;

Huang, XR ;

Zhang, HX ;

Li, ZS ;

Sun, CC .

JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (43) :10408-10414

← 1 2 3 4 →