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Ab initio calculation of the vibrational force field of the water dimer

✍ Scribed by L.A. Curtiss; J.A. Pople


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
855 KB
Volume
55
Category
Article
ISSN
0022-2852

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The &monk foice field of mgh&neimine (HzCNH) in the A' symmetry species has been calculated.from ab initiq SCF wavefunctions and is compared with the force Gel& of ethylene and formaldehyde. Vibrational frequenties and normal modes of vibrations have been calculated in o&er to give an explanationof

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With the two \(\mathrm{HCl}\) bond lengths held fixed at the monomer vibrational ground state value ( \(r_{0}\) \(=1.284 \dot{\AA})\) we have calculated a four-dimensional ab initio potential energy surface of the \(\mathrm{HCl}\) dimer at 400 nuclear geometries covering energies within \(1000 \math