Doctoral Dissertations

Keywords and Phrases

Chemistry; Physical Chemistry; Scientific Computing

Abstract

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions—with electrostatic, induction, and dispersion as main components—play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well-established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed Long-Range-Fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction terms for arbitrary molecules in non-degenerate (ground or excited) electronic states. We have derived and implemented all terms up to 15th order, without approximations, via a spherical tensor representation, with symmetry adaptation to all molecular point-group symmetries. The resulting potential energy surface is compatible with most representations of the close interaction region.

Advisor(s)

Dawes, Richard

Committee Member(s)

Grubbs, Garry S.
Winiarz, Jeffrey G.
Vojta, Thomas
Mochalin, Vadym

Department(s)

Chemistry

Degree Name

Ph. D. in Chemistry

Publisher

Missouri University of Science and Technology

Publication Date

Spring 2026

Pagination

x, 131 pages

Note about bibliography

Includes_bibliographical_references_(pages 119-130)

Rights

© 2026 Adrian Luis Batista-Planas, All Rights Reserved

Document Type

Dissertation - Open Access

File Type

text

Language

English

Thesis Number

T 12584

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