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Investigation of isotope effects with the nuclear-electronic orbital approach
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10.1063/1.1990116
/content/aip/journal/jcp/123/6/10.1063/1.1990116
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/6/10.1063/1.1990116

Figures

Image of FIG. 1.
FIG. 1.

Schematic picture of the water dimer (top) and the ammonia-water dimer (bottom), where the hydrogen nuclei are treated quantum mechanically. The oxygen atoms are dark gray, and the nitrogen atom is light gray. The quantum nuclei are represented by nuclear orbitals.

Image of FIG. 2.
FIG. 2.

Schematic picture of the formate anion, where the hydrogen nucleus is treated quantum mechanically. The carbon atom is black, and the oxygen atoms are gray. The quantum nucleus is represented by a nuclear orbital.

Image of FIG. 3.
FIG. 3.

Schematic picture of methylamine (top), dimethylamine (middle), and trimethylamine (bottom), where the methyl group hydrogen nuclei are treated quantum mechanically. The carbon atoms are black, and the nitrogen atoms are gray. The quantum nuclei are represented by nuclear orbitals.

Tables

Generic image for table
Table I.

Values of the integrals and energies for a system of two fermions with mass of and a system of two bosons with mass of All energies are given in a.u.

Generic image for table
Table II.

Exponents in the DZSPDN nuclear basis sets optimized for H, D, and T.

Generic image for table
Table III.

Expectation value of the bond length and the partial atomic charge on the heavy atom for a series of small molecules calculated with the NEO approach. The partial atomic charges are calculated with the Mulliken, CHELPG, and Merz-Kollman (MK) methods. The expectation values are given in angstroms.

Generic image for table
Table IV.

Geometric parameters for the water dimer and the ammonia-water dimer optimized with the NEO approach. In the notation for the distances, the subscripts D, A, and Y correspond to the hydrogen bond donor, the hydrogen bond acceptor, and the intervening light atom (H, D, or T). The molecules are depicted in Fig. 1. The distances are given in angstroms.

Generic image for table
Table V.

Expectation values of the bond lengths and the partial atomic charges on the oxygen of the formate anion calculated with the NEO approach. The partial atomic charges are calculated with the Mulliken, CHELPG, and Merz-Kollman (MK) methods. The molecule is depicted in Fig. 2. The expectation values are given in angstroms.

Generic image for table
Table VI.

Expectation values of the bond lengths and the partial atomic charges on the nitrogen of methylamine, dimethylamine, and trimethylamine calculated with the NEO approach. Note that two different values of are given for the two distinct orientations of light atoms in the methyl groups. The partial atomic charges are calculated with the Mulliken, CHELPG, and MK methods. The molecules are depicted in Fig. 3. The expectation values are given in angstroms.

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/content/aip/journal/jcp/123/6/10.1063/1.1990116
2005-08-16
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Investigation of isotope effects with the nuclear-electronic orbital approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/6/10.1063/1.1990116
10.1063/1.1990116
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