THEORETICAL-STUDY OF GEHN, ASHN, AND SEHN - BOND-DISSOCIATION ENERGIES

被引:77
作者
BINNING, RC
CURTISS, LA
机构
[1] CARLOW COLL,DEPT CHEM & PHYS,PITTSBURGH,PA 15213
[2] ARGONNE NATL LAB,DIV MAT SCI,DIV CHEM TECHNOL,ARGONNE,IL 60439
关键词
D O I
10.1063/1.458586
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
Ab initio molecular orbital theory (Møller-Plesset perturbation theory to fourth order and new basis sets developed for Ge, As, and Se) is used to calculate the atomization energies of GeHn (n=1-4), AsH n (n=1-3), and SeHn (n=1-2). Good agreement is found with the experimental bond dissociation energies of these hydrides derived from recent photoionization studies. The theoretical energies are combined with experimental data on the isolated atoms to determine ideal enthalpies of formation at 0 K for these hydrides, which are expected to have an accuracy of about ±3 kcal/mol (±0.15 eV). © 1990 American Institute of Physics.
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收藏
页码:1860 / 1864
页数:5
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