Document Detail

Computation of the pseudorotation matrix to satisfy the Eckart axis conditions.
MedLine Citation:
PMID:  15836365     Owner:  NLM     Status:  PubMed-not-MEDLINE    
A general solution for satisfying the Eckart axis conditions [C. Eckart, Phys. Rev. 47, 552 (1935)] is presented. The goal is to find such a pseudorotation matrix T that the vector product between the reference molecular conformation R and another transformed conformation r' is zero [ summation operator(a)m(a) r(a) 'xRa=0; r(a) '=Tr(a)]. Our solution avoids the limitations of the earlier one [H. M. Pickett and H. L. Strauss, J. Am. Chem. Soc. 92, 7281 (1970)], which fails when one of the involved intermediate matrices is singular. We also discuss how to choose among the always nonunique pseudorotation matrices T the one that represents a true rotation for situations when an alignment of the two conformations is desired.
Anatoly Y Dymarsky; Konstantin N Kudin
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  122     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2005 Mar 
Date Detail:
Created Date:  2005-04-19     Completed Date:  2006-05-17     Revised Date:  2007-04-10    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  124103     Citation Subset:  -    
Joseph Henry Laboratories, Princeton University, Princeton, New Jersey 08544, USA.
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Comment In:
J Chem Phys. 2005 Jun 8;122(22):227101; author reply 227102   [PMID:  15974718 ]

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