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Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons
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10.1063/1.2352753
/content/aip/journal/jcp/125/14/10.1063/1.2352753
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2352753

Figures

Image of FIG. 1.
FIG. 1.

H-bonded complexes as models of O–H⋯O, N–H⋯O, C–H⋯O, and O–H⋯N.

Tables

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Table I.

Optimized exponent value in GTF of the proton, total energy , and geometrical parameters ( and ) of H compounds using various electronic basis functions. (Parentheses show , , and obtained using .)

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Table II.

Optimized exponent ( and ) value in GTF of the proton, total energy , and geometrical parameters ( and ) of H compounds using various electronic basis functions. (Parentheses show , , and obtained using .)

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Table III.

Electron-electron and electron-nucleus correlation energies in H and D compounds with and GTFs using electronic basis function.

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Table IV.

Optimized exponent ( and ) values in and GTFs of the deuteron, total energy , and geometrical parameters ( and ) of D compounds using electronic basis function. (Parentheses show , , and obtained using .)

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Table V.

Geometrical parameters ( and ) in a H bond, interaction energy , and basis set superposition error (BSSE) of , , , and and their deuterated counterparts using electronic basis function. (The results by MCMO-HF calculations are shown in parentheses.)

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/content/aip/journal/jcp/125/14/10.1063/1.2352753
2006-10-10
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2352753
10.1063/1.2352753
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