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A Hamiltonian describing molecular orientation for use in latiice dynamics of molecular crystals and other problems

โœ Scribed by S.H. Walmsley

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
331 KB
Volume
110
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A quantum-mechanirxl Hamiltonian describing molecular orientation is developed for use in the I3rticc dynamics of moIecular crystals. It is expressed in terms of three of the four quaternions 3s coordinates together with their conju@e moment3.

I_ fntroduction

In the conventional treatment of nuclear motions of molecules, a distinction is made between external and internal coordinates. The external coordinates correspond to changes in molecular position and orientation with respect to an outside reference. The internal coordinates correspond to changes in molecular structure. In a field-free isolated-molecufe problem,

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