A density functional theory of polyatomic freezing / John McCoy.

Format:

Book

Manuscript

Microformat

Thesis/Dissertation

Author/Creator:

McCoy, John.

Contributor:

University of Pennsylvania.

Language:

English

Subjects (All):

Penn dissertations--Chemistry.

Chemistry--Penn dissertations.

Local Subjects:

Penn dissertations--Chemistry.

Chemistry--Penn dissertations.

Physical Description:

x, 177 leaves : illustrations ; 29 cm

Production:

1986.

Summary:

Functional expansion techniques are used to develop a polyatomic theory of freezing. In the appropriate limit, the resulting theory reduces to the Ramakrishnan-Yussouff-Haymet-Oxtoby theory of freezing for monatomic systems. The interaction site formalism is used to describe the molecules and, as a bonus, a new closure for the RISM liquid state theory is proposed. The freezing theory is used to investigate the plastic crystal phase for hard dumbells. Solid-like solutions are found for bond lengths smaller than 0.19(sigma), where (sigma) is the diameter of each sphere in the dumbell. The equations are solved by both a Gaussian like approximation and by a full solution in Fourier space.

Notes:

Thesis (Ph.D. in Chemistry)--Graduate School of Arts and Sciences, University of Pennsylvania, 1986.

Local Notes:

University Microfilms order no.: 87-03243.

OCLC:

244901137