A study of vibrating-rotating motions of polyatomic molecules

Exact vibration-rotational eigenstates for the ground electronic state of HCN were obtained by solving the time-independent Schrodinger equation. The Hamiltonian of the system was expressed in both rectilinear and curvilinear coordinates, Potential energy surfaces were obtained from fitting either ab initio or experimental data points by a series expansion of convenient functions in the same coordinates as the kinetic energy operator. We have formulated the problem such that the variables are separable and hence the dimension of the problem is reduced to one. The energy levels were obtained variationally by using harmonic oscillator, Kratzer oscillator, and pendulum functions as basis functions. Our approach is computationally efficient and our results agrees with those published in the literature.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2011

Author dc:creator

• Chang, Bernard Huan

Contributors dc:contributor

• Secrest, Donald H.

• Chemistry, Physical
• Physics, Molecular

Statement dc:rights

• Copyright 1990 Chang, Bernard Huan

Language dc:language

eng

Identifier

AAI9026152
(UMI)AAI9026152

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/23030