✦ LIBER ✦

Ab initio search for global minimum structures of neutral and anionic B4H5 clusters. Optical isomerism in B4H5 and

✍ Scribed by Jared K. Olson; Alexander I. Boldyrev

Book ID: 113555224
Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 931 KB
Volume: 517
Category: Article
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2011.10.009

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

ChemInform Abstract: Ab initio Search fo

ChemInform Abstract: Ab initio Search for Global Minimum Structures of the Novel B3Hy (y-= 4—7) Neutral and Anionic Clusters.

✍ Jared K. Olson; Alexander I. Boldyrev 📂 Article 📅 2009 🏛 John Wiley and Sons ⚖ 11 KB 👁 1 views

Consideration of spin states in determin

Consideration of spin states in determining the structure and decomposition of the transition metal pentazoles FeClN5, Fe(N5)2, Fe(H2O)4ClN5, and Fe(NH3)4ClN5Electronic supplementary information (ESI) available: energies for all structures with the various basis sets. See http://www.rsc.org/suppdata/cc/b3/b315812h/

✍ Burke, Luke A.; Fazen, Paul J. 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 171 KB

Experimental evidence for a C2v (2B1) gr

Experimental evidence for a C2v (2B1) ground-state structure of the methane cation radical: ESR and ab initio CI investigations of methane cation radicals (CH4+ and CD2H2+) in neon matrixes at 4 K

✍ Knight, Lon B.; Steadman, Jhobe; Feller, David; Davidson, E. R. 📂 Article 📅 1984 🏛 American Chemical Society 🌐 English ⚖ 306 KB

Ab initio molecular orbital study on the

Ab initio molecular orbital study on the structures and energetics of CH3OH3.0.CO;2-0/asset/equation/tex2gif-ueqn-1.gif?v=1&t=h5nke4b3&s=2aac35beee6746b35cfd5aaa2639653043d2521b" class="inlineGraphic">(H2O)n and CH3SH3.0.CO;2-0/asset/equation/tex2gif-ueqn-2.gif?v=1&t=h5nke4b3&s=000f29ff40e8c21ba8b3ae78c77019fe818aa54d" class="inlineGraphic">(H2O)n in the gas phase

✍ Masao Masamura 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB 👁 2 views

An ab initio study of the structures and

An ab initio study of the structures and properties of the XH3.0.CO;2-6/asset/equation/tex2gif-stack-1.gif?v=1&t=h5o1u01t&s=f0564d329b3a20ba93f50bb114b0b5f43bd4e66a" class="inlineGraphic"> and XH3.0.CO;2-6/asset/equation/tex2gif-stack-2.gif?v=1&t=h5o1u01t&s=3028c085e80f7af45e0c371525a02839db9e470b" class="inlineGraphic"> (X=C, Si, Ge) dications

✍ Peter Babinec; Jerzy Leszczynski 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 206 KB 👁 3 views

The ab initio electronic structure calculations at the MP2 and the Becke Ž . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ž . energies of the XH and XH X s C, Si, Ge

Synthesis and Structure of [Sn4Se11]6–,

Synthesis and Structure of [Sn4Se11]6–, 3.0.CO;2-M/asset/equation/tex2gif-stack-1.gif?v=1&t=h5l55r5t&s=b439cdb160594bc76a5be3d9bf20c7c44cb6e3bd" class="inlineGraphic"> [Sn2Se52–], and 3.0.CO;2-M/asset/equation/tex2gif-stack-2.gif?v=1&t=h5l55r5t&s=155c1d4a988fd3c89485d09b17a5955efa65189b" class="inlineGraphic"> [Sn3Se72–] – Model Anions for the Solventothermal Reaction Pathway to Lamellar Selenidostannates(IV)

✍ Anja Loose; William S. Sheldrick 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 German ⚖ 205 KB 👁 2 views

Reaction of A 2 CO 3 (A = K, Rb) with Sn and Se in an H 2 O/CH 3 OH mixture at 115±130 °C affords the isotypic selenidostannates(IV) A 6 Sn 4 Se 11 ´x H 2 O (A = K, x = 8) 1 and 2 whose discrete [Sn 4 Se 11 ] 6± anions each contain two corner-bridged ditetrahedral [Sn 2 Se 6 ] 4± species. Similar re