Heats of formation for GeHn (n=1-4) and Ge2Hn (n=1-6)

被引：38

作者：

Ricca, A ^{[1
]}

Bauschlicher, CW ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 50期

关键词：

D O I：

10.1021/jp992408s

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：

Heats of formation, accurate to 2 kcal/mol or better, have been computed for GeHn (n = 1-4) and Ge2Hn (n = 1-6). The effects of basis set saturation, Ge 3d correlation, spin-orbit, and scalar relativity have been accounted for. The results show that the experimental heats of formation of GeH4 and Ge2H6 are likely in error by up to 4 and 9 kcal/mol, respectively. However, for individual bond energies, the computed results agree with some experimental determinations.

引用

下载

页码：11121 / 11125

页数：5

共 50 条

[1] Heats of formation for Fe(CO)n (n=1-4)
Ricca, A
CHEMICAL PHYSICS LETTERS, 2001, 350 (3-4) : 313 - 317
[2] The heats of formation of SiCln+, for n=1-4
Bauschlicher, CW
Partridge, H
CHEMICAL PHYSICS LETTERS, 1997, 276 (1-2) : 47 - 54
[3] Heats of formation for CFn (n = 1-4), CFn+ (n = 1-4), and CFn- (n = 1-3)
Ricca, A
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (12): : 1876 - 1879
[4] Molecules for materials:: Germanium hydride neutrals and anions.: Molecular structures, electron affinities, and thermochemistry of GeHn/GeH-n (n=0-4) and Ge2Hn/Ge2H-n (n=0-6)
Li, QS
Lü, RH
Xie, YM
Schaefer III, HF
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (16) : 1642 - 1655
[5] Accurate heats of formation for SiFn and SiFn+, for n=1-4
Ricca, A
Bauschlicher, CW
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (05): : 876 - 880
[6] Accurate heats of formation for SFn, SFn+, and SFn- for n=1-6
Bauschlicher, CW
Ricca, A
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (24): : 4722 - 4727
[7] Theoretical investigation on the heats of formation and the interactions among the isocyano groups in polyisocyanoprismanes C6H6-n(NC)n (n=1-6)
Wen-Guo, Xu
Xiao-Fang, Liu
Shi-Xiang, Lu
JOURNAL OF HAZARDOUS MATERIALS, 2009, 162 (2-3) : 1317 - 1321
[8] AN ABINITIO STUDY OF THE STRUCTURES AND HEATS OF FORMATION OF SIHMFN+ (M+N=1-4)
IGNACIO, EW
SCHLEGEL, HB
JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (19): : 7439 - 7445
[9] Ab initio study of the structures and heats of formation of SiHmFn+ (m + n = 1-4)
Ignacio, Edgar W.
Schlegel, H. Bernhard
Journal of Physical Chemistry, 1990, 94 (19):
[10] Modeling of α(1-4) chain arrangements in α(1-4)(1-6) glucans:: The action and outcome of β-amylase and Pseudomonas stutzeri amylase on an α(1-4)(1-6) glucan model
Matheson, N. K.
Caldwell, R. A.
CARBOHYDRATE POLYMERS, 2008, 72 (04) : 625 - 637

← 1 2 3 4 5 →