Calculation of thermodynamic and kinetic properties using semi- empirical quantum codes

Although semi-empirical quantum codes have existed for several years now, the computational chemistry has, by and large, remained the subject of major interest for organic chemists and quantum chemists. In this thesis numerous exercises are designed in order to explore various areas of chemical engineering where these quantum chemical software might be successfully utilized. In this sense, the following attempt is a feasibility study to bring these semi-empirical quantum codes to the attention of the chemical engineering community.

Name thesis:degree_name

M.S.

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Chemical Engineering

Department dc:contributor.department

Chemical Engineering

Grantor dc:publisher

Virginia Polytechnic Institute and State University

Year dc:date.issued

1983

Author dc:creator

• Shah, Ketan N.

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Language dc:language.iso

en

Handle dc:identifier.uri

http://hdl.handle.net/10919/106010

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/106010