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A THEORETICAL-STUDY OF THE LOW-LYING DOUBLET STATES OF THE MOLECULAR-IONS GAF+ AND GACL+
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UNSPECIFIED (1995) A THEORETICAL-STUDY OF THE LOW-LYING DOUBLET STATES OF THE MOLECULAR-IONS GAF+ AND GACL+. CHEMICAL PHYSICS LETTERS, 244 (3-4). pp. 258-262. ISSN 0009-2614.
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Abstract
Preliminary ab initio MRCI potential-energy curves are presented for the low-lying doublet states of the molecular ions GaF+ and GaCl+ correlating with the dissociation asymptotes Ga+ (S-1,P-3) + F,CI((2)p). The two lowest (2) Sigma(+) states are bound and arise from avoided intersections between the repulsive Ga+(S-1) + F, CI(P-2) and attractive Ga+((3)p) + F, CI(P-2) interactions. The A(2) Pi states are repulsive in both cases but the C-2 Pi states are bound. The calculations support the conclusions drawn from experimental studies by Ottinger and co-workers on the chemiluminescent ion-molecule reactions of Ga+ with F-2 and Cl-2.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Journal or Publication Title: | CHEMICAL PHYSICS LETTERS | ||||
Publisher: | ELSEVIER SCIENCE BV | ||||
ISSN: | 0009-2614 | ||||
Official Date: | 6 October 1995 | ||||
Dates: |
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Volume: | 244 | ||||
Number: | 3-4 | ||||
Number of Pages: | 5 | ||||
Page Range: | pp. 258-262 | ||||
Publication Status: | Published |
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