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Quantum Monte Carlo vibrational analysis of the nitrogen-water complex

✍ Scribed by Kenneth A. Franken; Clifford E. Dykstra

Book ID
103034332
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
554 KB
Volume
220
Category
Article
ISSN
0009-2614

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✦ Synopsis

The rotational spectrum of the weakly bound dimer of molecular nitrogen and water reveals one distinct on-average structure, whereas at least one theoretical treatment of the interaction potential shows two minimum energy structures. Since the well depth is small and there may be multiple minima, significant vibrational displacement is anticipated for the ground vibrational state. We have carried out quantum Monte Carlo calculations on the vibrational ground state of the nitrogen-water complex using a model potential. Though the secondary minimum is energetically accessible, the on-average structure of the ground state mostly resembles the global minimum structure.

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