An ab initio study of linear XH-HX hydrogen halide anions

Journal of Physical Chemistry A

Volumn 106, Issue 2, 2002, Pages 400-403

  Rauk, A ^a   Armstrong, D A ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLE STRUCTURES;

ATOMS; ELECTRONIC STRUCTURE; HALOGEN COMPOUNDS; HYDROGEN BONDS; MOLECULES; NEGATIVE IONS;

DIMERS;

EID: 0037123031     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012896f     Document Type: Article

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21. The value calculated by us at the MP2 level is 1.9 D.
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28. The H-H and H-F distances of the stationary point with the first two spd functions were 1.937 and 0.931 Å, respectively.
29. 2, i.e., the "maximum amplitude" in the G98 output, is 0.15 and 0.20, in Cl-H...H-Cl and Br-H...H-Br, respectively.
30. - was negative for the energies in Table 1 and those obtained with the single sets of diffuse functions (∼ -0.2 V).