ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A procedure for the calculation of molecular properties in the full quantum mechanical treatment is presented. We formulate the non-Born-Oppenheimer density functional theory and propose its numerical scheme. We numerically calculate the energy, particle densities, interparticle distance, and (hyper)polarizability of the hydrogen molecule and its isotopes using this method and discuss isotope effects on the physical properties. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 659-669, 1998
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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