DOIT: A program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemical calculations

Journal of Computational Chemistry

Volumn 22, Issue 7, 2001, Pages 787-801

  Smedarchina, Zorka ^a   Fernndez Ramos, Antonio ^b   Siebrand, Willem ^b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

DOIT; Mode specific tunneling; Quantum chemical calculations; Thermal rate constants

Indexed keywords

EID: 0035340788     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.1043     Document Type: Article

References (46)