4.4 Article

On the conversion XCN ⇆ XNC via an efficient and economic perturbative wave function approach

Journal

MOLECULAR PHYSICS
Volume 116, Issue 17, Pages 2147-2161

Publisher

TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2018.1464224

Keywords

Multireference perturbation theory; improved virtual orbitals; state-specific method; [1,2] sigmatropic shifts; reaction pathways; barrier height

Funding

  1. DST, India [EMR/2015/000124]
  2. UGC, India [150586]

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The energetics, structures, reaction paths and mechanisms for the conversion XCN <-> XNC, with X = H, Li, CH3 and H2B have been investigated through the use of improved virtual orbitals (IVO) in a second-order multireference perturbation theory (MRPT) treatment within the framework of state-specific (SS) parametrisation of the wave function for the target state (IVO-SSMRPT). Due to its flexibility, IVO-SSMRPT formulation allows us to take into account the major part of the coupling between the dynamic and nondynamic correlation effects in an accurate manner. The results obtained by our calculations agree well with the state-of-the-art electronic structure methods and reference values which illustrates that IVO-SSMRPT, when applied judiciously, can be very accurate for reaction surfaces of XCN <-> XNC isomerisation, barrier and bond-parameters. [GRAPHICS] .

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