A QUANTUM-CHEMICAL STUDY OF SMALL BERYLLIUM HYDRIDES AND THEIR RADICAL-ANIONS

被引：8

作者：

POLASEK, M

ZAHRADNIK, R

机构：

[1] J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 54卷 / 02期

关键词：

D O I：

10.1002/qua.560540204

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：

Molecular structures of neutral and anionic beryllium hydrides have been investigated using ab initio calculations at the MP2 (geometries) and MP4 (energies)/6 - 31++ G** levels. ZPE and (if possible) BSSE correction have been included. While BeH2- is not stable, the radical anion of the beryllium hydride dimer is significantly stabilized with respect to the neutral Be2H4 system. Moreover, this anion can appear in two isomeric forms with comparable stability. (C) 1995 John Wiley & Sons, Inc.

引用

页码：93 / 98

页数：6

共 24 条

[1] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. A STUDY OF MOLECULES BEH2, BE2H4 AND BE3H6
AHLRICHS, R
[J]. THEORETICA CHIMICA ACTA, 1970, 17 (05): : 348 - &
[2] ON THE ELECTRON-AFFINITY OF BE2
BAUSCHLICHER, CW
PARTRIDGE, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (01) : 334 - 337
[3] ABINITIO CALCULATIONS OF POTENTIAL-ENERGY SURFACES FOR COMPLEX-FORMATION REACTIONS BEH2 + H--]BEHI3 AND BEH2 + LIH-]LIBEH3
BOLDYREV, AI
SUKHANOV, LP
CHARKIN, OP
[J]. CHEMICAL PHYSICS, 1980, 51 (1-2) : 205 - 212
[4] CRYSTALLINE BERYLLIUM HYDRIDE
BRENDEL, GJ
MARLETT, EM
NIEBYLSKI, LM
[J]. INORGANIC CHEMISTRY, 1978, 17 (12) : 3589 - 3592
[5] BERYLLIUM BERYLLIUM BONDING .1. ENERGETICS OF PROTONATION AND HYDROGENATION OF BE2 AND ITS IONS
BRUNA, PJ
DILABIO, GA
WRIGHT, JS
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (15) : 6269 - 6278
[6] BINARY ASSOCIATION COMPLEXES OF LIH, BEH2, AND BH3 - RELATIVE ISOMER STABILITIES AND BARRIER HEIGHTS FOR THEIR INTERCONVERSION - ENERGY BARRIERS IN THE DIMERIZATION REACTIONS
DEFREES, DJ
RAGHAVACHARI, K
SCHLEGEL, HB
POPLE, JA
SCHLEYER, PV
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (07) : 1857 - 1864
[7] ON THE FORMATION OF C2H8(+) IN THE REACTION CH4(+)+CH4-]CH3+CH5(+) - A THEORETICAL-STUDY
HAVLAS, Z
BAUWE, E
ZAHRADNIK, R
[J]. CHEMICAL PHYSICS LETTERS, 1985, 121 (4-5) : 330 - 333
[8] THE MECHANISM OF THE REACTION CH4(+)+CH4 = CH5(+)+CH3 AS A FUNCTION OF ENERGY - RATE CONSTANTS AND PRODUCT DISTRIBUTIONS FOR THE REACTIONS OF CH4(+)+CD4 AND CD4(+)+CH4 AT 80-K AND 300-K
HENCHMAN, M
SMITH, D
ADAMS, NG
PAULSON, JF
HERMAN, Z
[J]. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 1989, 92 : 15 - 36
[9] STATE SELECTED ION-MOLECULE REACTIONS BY A TESICO TECHNIQUE .12. INTERNAL ENERGY-DEPENDENCE OF THE RELATIVE CROSS-SECTION AND MECHANISM BRANCHING OF THE REACTION CH4+(V)+CH4-]CH5++CH3 AND ITS ISOTOPIC VARIANTS
HERMAN, Z
TANAKA, K
KATO, T
KOYANO, I
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (10) : 5705 - 5710
[10] A QUANTUM-CHEMICAL STUDY OF THE LIH + LIH - REVERSIBLE LIH2- + LI REACTION
HESS, BA
ZAHRADNIK, R
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1991, 40 (05) : 643 - 648

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