Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
94 (1991), S. 2956-2960
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
This paper presents the first ab initio attempt to construct the stretching fundamentals νFX and νF...N (X=H, D, Li) in the FX...NH3 complexes taking into account the mechanical anharmonicity. A potential-energy surface V(rFX,RF...N) grid was generated at the self-consistent-field and second-order Møller–Plesset levels. The coefficients fitting the potential-energy surface up to the fourth order have been used to compute the νFX and νF...N stretching modes. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical anharmonicity. The results are compared with the available experimental data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459818
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