Bond Paths and van der Waals Interactions in Orpiment, As2S3

被引：30

作者：

Gibbs, G. V. ^{[1
,2
,3
]}

Wallace, A. F. ^{[6
]}

Zallen, R. ^{[4
]}

Downs, R. T. ^{[7
]}

Ross, N. L. ^{[1
]}

Cox, D. F. ^{[5
]}

Rosso, K. M. ^{[8
,9
]}

机构：

[1] Virginia Tech, Dept Geosci, Blacksburg, VA 24061 USA

[2] Virginia Tech, Dept Mat Sci & Engn, Blacksburg, VA 24061 USA

[3] Virginia Tech, Dept Math, Blacksburg, VA 24061 USA

[4] Virginia Tech, Dept Phys, Blacksburg, VA 24061 USA

[5] Virginia Tech, Dept Chem Engn, Blacksburg, VA 24061 USA

[6] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Earth Sci, Berkeley, CA 94720 USA

[7] Univ Arizona, Dept Geosci, Tucson, AZ 85721 USA

[8] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA

[9] Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA 99352 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 114卷 / 23期

基金：

美国国家科学基金会;

关键词：

CRYSTAL-STRUCTURES; MOLECULAR RECOGNITION; OPTICAL-PROPERTIES; CHARGE-DENSITY; CHEMICAL-BOND; REFINEMENT; PRESSURE; ATOMS;

D O I：

10.1021/jp102391a

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：

The calculated electron density distribution for orpiment, As2S3, reveals that As-S, S-S, and As-As bond paths are associated with the experimental interlayer directed bonded interactions detected in a combined infrared and Raman study. The successful modeling of the infrared- and Raman-determined interlayer bonded interactions together with bond paths and the structuralization of a variety of inorganic molecules in terms of "key-lock" bond path mainstays support the argument that van der Waals forces in inorganic molecular crystals are directional.

引用

页码：6550 / 6557

页数：8

共 39 条

[1] [Anonymous], 1990, ATOMS MOL QUANTUM TH
[2] Chemical bonding:: From Lewis to atoms in molecules
Bader, R. F. W.
Hernandez-Trujillo, J.
Cortes-Guzman, F.
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2007, 28 (01) : 4 - 14
[3] TOWARD A THEORY OF CHEMICAL-REACTIVITY BASED ON THE CHARGE-DENSITY
BADER, RFW
MACDOUGALL, PJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (24) : 6788 - 6795
[4] A bond path: A universal indicator of bonded interactions
Bader, RFW
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (37) : 7314 - 7323
[5] Bond Paths Are Not Chemical Bonds
Bader, Richard F. W.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (38) : 10391 - 10396
[6] EFFECT OF PRESSURE ON OPTICAL-PROPERTIES OF CRYSTALLINE AS2S3
BESSON, JM
CERNOGORA, J
ZALLEN, R
[J]. PHYSICAL REVIEW B, 1980, 22 (08): : 3866 - 3876
[7] The surprising crystal packing of chlorinefluoride
Boese, R
Boese, AD
Blaser, D
Antipin, MY
Ellern, A
Seppelt, K
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1997, 36 (13-14): : 1489 - 1492
[8] Identifying and analyzing intermolecular bonding interactions in van der Waals molecules
Bone, RGA
Bader, RFW
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (26) : 10892 - 10911
[9] The crystal structures of the cubic forms of arsenious and antimonous oxides
Bozorth, RM
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1923, 45 : 1621 - 1627
[10] AN ANALYSIS OF THE HYDROGEN-BOND IN BASE-HF COMPLEXES USING THE THEORY OF ATOMS IN MOLECULES
CARROLL, MT
BADER, RFW
[J]. MOLECULAR PHYSICS, 1988, 65 (03) : 695 - 722

← 1 2 3 4 →