Ab initio study of the structure of the hydrogen maleate anion
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The hydrogen maleate ion was studied by ab initio methods with complete optimization at the 3-21G, 6-31G, 6-31G**, and 6-31+G(2d,1p) levels. To study the influence of electron correlation, MP2 calculations have been done for the 6-31G** geometry. All calculations at the HF level predicted an asymmetric hydrogen bond with a double minimum potential governing transfer between the two equivalent structures. Moreover, both asymmetry and proton transfer barrier increase systematically with the power of the basis set used, with calculated barrier heights of 0.12 (3-21G), 1.59 (6-31G), 1.64 (6-31G**), and 2.00 kcal/mol (6-31+G). Only the introduction of the electron correlation at the MP2 level seems to predict a single minimum potential.
1995 ◽
Vol 99
(7)
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pp. 1913-1918
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1994 ◽
Vol 315
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pp. 9-17
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1996 ◽
Vol 104
(4)
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pp. 1441-1451
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1989 ◽
Vol 54
(2)
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pp. 297-302
1998 ◽
Vol 102
(9)
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pp. 1560-1567
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1996 ◽
Vol 60
(8)
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pp. 1765-1773
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