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According to ab initio calculations , symmetrical cyclic structure 7 ( D2h ) corresponds to a stationary point of rank two ( λ = 2 ) and cannot be the transition structure in reaction ( 3 ) . The movement along the gra- dient lines ...
According to ab initio calculations , symmetrical cyclic structure 7 ( D2h ) corresponds to a stationary point of rank two ( λ = 2 ) and cannot be the transition structure in reaction ( 3 ) . The movement along the gra- dient lines ...
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Molecular structures and geometry parameters of nitric acid dimer ( 6a ) and monomer ( Y = NO ) ( structure in the bottom right corner ) , structure 7 corresponding to stationary point with λ = 2 , and transition structure 8a calculated ...
Molecular structures and geometry parameters of nitric acid dimer ( 6a ) and monomer ( Y = NO ) ( structure in the bottom right corner ) , structure 7 corresponding to stationary point with λ = 2 , and transition structure 8a calculated ...
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According to ab initio calculations , symmet- rical cyclic structure 7 ( D2h ) corresponds to a saddle point ( λ = 1 ) and represents the transition structure of reaction ( 3 ) with a calculated activation barrier of 16.6 kcal / mol .
According to ab initio calculations , symmet- rical cyclic structure 7 ( D2h ) corresponds to a saddle point ( λ = 1 ) and represents the transition structure of reaction ( 3 ) with a calculated activation barrier of 16.6 kcal / mol .
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Synthesis and Properties of Inorganic Compounds | 447 |
The Mechanism of OrderDisorder Transition in HfV2H4 xDx | 459 |
A New Method | 469 |
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