Open AccessELECTRONIC SPECTRUM OF THE I2MOLECULE: A BRIEF INTRODUCTION TO SCIENTIFIC PROGRAMMING
Author(s) -
Antonio G. S. de Oliveira-Filho,
Ana Paula de Lima Batista
Publication year - 2016
Publication title -
química nova
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.214
H-Index - 73
eISSN - 1678-7064
pISSN - 0100-4042
DOI - 10.5935/0100-4042.20150168
Subject(s) - python (programming language) , computer science , multidisciplinary approach , programming language , sociology , social science
This study proposes an activity to introduce scientific programming. In particular, the multidisciplinary concepts of scientific programming, quantum mechanics, and spectroscopy are presented in the study of the electronic spectrum of the I2 molecule. We use Python programming language and the IPython command shell, in particular, for their user friendliness and versatility