AB-INITIO CALCULATION OF THE POTENTIAL SURFACES AND THE ELECTRONIC-TRANSITION MOMENTS FOR THE VALENCE AND RYDBERG DOUBLET ELECTRONIC STATES OF BH2

被引:6
|
作者
PERIC, M [1 ]
OSTOJIC, B [1 ]
PEYERIMHOFF, SD [1 ]
机构
[1] UNIV BELGRADE, FAC PHYS CHEM, YU-11001 BELGRADE, YUGOSLAVIA
关键词
D O I
10.1007/BF01437569
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
The bending and symmetric stretching potential curves for the low-lying doublet electronic states of the BH2 radical are calculated by means of the configuration interaction method. Special attention is paid to consideration of the interaction between valence and Rydberg-type species. The dissociation of BH, in its various electronic states into H + B + H is studied. The results of calculations predict a complicated structure of both, the absorption and emission spectra caused by a number of avoided crossings between the excited states of the same symmetry in the geometry region close to the equilibrium geometry of the ground state.
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页码:241 / 249
页数:9
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