The protonic structure of methane, ammonia, water, and hydrogen fluoride

被引:43
|
作者
Thomas, I. L. [1 ]
机构
[1] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA
关键词
D O I
10.1016/0009-2614(69)87015-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Schrodinger's time independent equation was solved approximately using the variational theorem for methane, ammonia, water, and hydrogen fluoride with the kinetic energy operators of the protons included in the Hamiltonian and the electrons and protons described by Slater orbitals. One minimal basis configuration was used for the electrons and twelve, twenty, six, and one configurations were used for methane, ammonia, water, and hydrogen fluoride respectively. The kinetic energies of the protons were found to be about three per cent of the bond energies. The calculations yielded protonic spectra similar to the electronic spectra.
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页码:705 / 706
页数:2
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