A Nonorthogonal Coordinate Approach to Atom-Diatom Parallel Reactive Scattering Calculations

2003 ◽  
Vol 68 (2) ◽  
pp. 307-330 ◽  
Author(s):  
Antonio Laganà ◽  
Stefano Crocchianti ◽  
Noelia Faginas Lago ◽  
Leonardo Pacifici ◽  
Gianni Ferraro
Keyword(s):  
Bond Length ◽  
Bond Order ◽  
Reactive Scattering ◽  
Programming Environments ◽  
Computational Approaches ◽  
Concurrent Computing ◽  
Computer Codes ◽  
Parallel Models ◽  
Coarse To Fine

Computational approaches to the evaluation of the reactive scattering properties of atom- diatom reactions are revisited. The aim is to exploit both the use of nonorthogonal coordinates in reactive scattering and the restructuring of related computer codes for concurrent computing. To this end, bond length, bond-order and hyperspherical bond order coordinate formalisms are examined for the collinear case. At the same time, the evolution of parallel models from coarse to fine granularity and the development of parallelization supports from directive libraries to programming environments are discussed. The scalability of related codes is tested by measuring the performances of restructured codes. The suitability of the use of nonorthogonal coordinates for scattering purposes is tested by performing collinear calculations for the H + H2 reaction.

scholarly journals Relations among Bond Order, Force Constant and Bond Length for the C–C and the C–N Bond in Conjugated Molecules

1957 ◽  
Vol 30 (6) ◽  
pp. 638-647 ◽  
Author(s):  
Tosinobu Anno ◽  
Mitsuo Ito ◽  
Ryoichi Shimada ◽  
Akira Sado ◽  
Wataru Mizushima
Keyword(s):  
Bond Length ◽  
Force Constant ◽  
Bond Order ◽  
Conjugated Molecules

Bond order-bond length relationships in conjugated hydrocarbons - the microwave spectrum and structure of 3,4-dimethylenecyclobutene

1983 ◽  
Vol 36 (4) ◽  
pp. 639 ◽  
Author(s):  
RD Brown ◽  
PD Godfry ◽  
BT Hart ◽  
AL Ottrey ◽  
M Onda ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Bond Length ◽  
Bond Order ◽  
Microwave Spectrum ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Bond Orders ◽  
Bond Lengths ◽  
Typical Error

The microwave spectrum of the benzene isomer 3,4-dimethylenecyclobutene including spectra of all possible single 13C-substituted and sufficient singly and doubly D-substituted species to give a complete r5 geometry, have been measured and analysed. An estimate of the re geometry has also been derived. The additional precise CC bond lengths obtained for an unsubstituted, conjugated hydrocarbon enable us to examine bond order-bond length relationships more thoroughly than has previously been possible. The CC bond lengths exhibit a noticeably better correlation with SCFMO bond orders than with simple H�ckel bond orders. Further confirmatory measurements of the dipole moment of dimethylenecyclobutene have been made. Ab initio molecular orbital calculations using a 6-31G basis set give an optimized geometry with CC bond lengths within 2 pm of the r5 values. The computed dipole moment agrees almost exactly with experiment but a corresponding calculation on fulvene is discrepant with experiment by 0.16 D, which is probably a more typical error.

Theory of the Relation between Bond Length and Bond Order by an Extended INDO Method

1996 ◽  
Vol 65 (6) ◽  
pp. 1641-1647 ◽  
Author(s):  
Kei Odai ◽  
Hideki Ono ◽  
Hideo Suzuki
Keyword(s):  
Bond Length ◽  
Bond Order ◽  
Indo Method

Parallel Models for Reactive Scattering Calculations

2001 ◽  
pp. 194-203 ◽  
Author(s):  
Valentina Piermarini ◽  
Leonardo Pacifici ◽  
Stefano Crocchianti ◽  
Antonio Lagan`
Keyword(s):  
Reactive Scattering ◽  
Parallel Models
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