Ab Initio Quantum Mechanical Modeling of Infrared Vibrational Frequencies of the OH Group in Dioctahedral Phyllosilicates. Part I: Methods, Results and Comparison to Experimental Data

September 1, 2002

Journal Article

Ab Initio Quantum Mechanical Modeling of Infrared Vibrational Frequencies of the OH Group in Dioctahedral Phyllosilicates. Part I: Methods, Results and Comparison to Experimental Data

Abstract

Ab Initio Quantum Mechanical Modeling of Infrared Vibrational Frequencies of the OH Group in Dioctahedral Phyllosilicates. Part I: Methods, Results and Comparison to Experimental Data

Revised: November 20, 2003 | Published: September 1, 2002

Citation

Martinez-Alonso S., J.R. Rustad, and A. Goetz. 2002. Ab Initio Quantum Mechanical Modeling of Infrared Vibrational Frequencies of the OH Group in Dioctahedral Phyllosilicates. Part I: Methods, Results and Comparison to Experimental Data. The American Mineralogist 87, no. 8-9:1215-1223. PNNL-SA-37298.