Semi-empirical molecular orbital calculations of the ground and excited state potential surfaces for photodissociation of Pararosaniline leucocyanide incorporating solvent stabilization

Author

John Westbrook

Abstract

The excited state and ground state potential surfaces are calculated for the photoionization of Pararosaniline leucocyanide using MNDO-SCF and INDO-SCF-CI molecular orbital methods. These potential surfaces are corrected for influence of polar media using Onsager reaction field theory and incorporating dipole-dipole interaction. These calculations support a mechanism of photochromism in which photodissociation occurs from the first singlet excited state.

Library of Congress Subject Headings

Photographic chemistry; Photochromic materials

Publication Date

8-30-1985

Document Type

Thesis

Student Type

Graduate

Degree Name

Imaging Science (MS)

Advisor

Karsten Krogh-Jesperson

Advisor/Committee Member

Mary-Beth Krogh-Jespersen

Advisor/Committee Member

Ronald Francis

Comments

Physical copy available from RIT's Wallace Library at TR210 .W47 1985

Recommended Citation

Westbrook, John, "Semi-empirical molecular orbital calculations of the ground and excited state potential surfaces for photodissociation of Pararosaniline leucocyanide incorporating solvent stabilization" (1985). Thesis. Rochester Institute of Technology. Accessed from
https://repository.rit.edu/theses/6588

Campus

RIT – Main Campus