We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall (error statistics for total atomization energies approximately cut in half) and more robust (particularly towards systems exhibiting significant nondynamical co...

Research into hypersonic flow phenomona has been conducted by numerous groups within Australia for over 40 years. The genesis of all the modern day work can be traced back to the return of the then Dr Ray Stalker from England, to take a faculty position in the Physics Department of the Australian National University, Canberra, in 1962. Dr Stalker had a keen interest in the aerodynamics of bodie...

The accuracy of the RECEP method [Chem Phys 1997, 224, 33 and Chem Phys Lett 1999, 307, 469] has been increased considerably by the use of fitted atomic correlation parameters. This method allows an extremely rapid, practically prompt calculation of the correlation energy of molecules after an HF-SCF calculation. The G2 level correlation energy and HF-SCF charge distribution of 41 closed-shell ...

The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreac...

A geometrically constrained phosphine bearing a tridentate NNS pincer ligand is reported. The effect of the geometric constraint on electronic structure was probed by theoretical calculations and derivatization reactions. Reactions with N−H bonds result in formation cooperative addition products. thermochemistry these transformations strongly dependent substrate, ammonia activation being thermo...