Spectroscopic parameter and molecular constant investigations for low-lying electronic states of P2 molecule

Sun, Jinfeng; Wang, Jiemin; Shi, Deheng

doi:10.1016/j.comptc.2010.11.023

Cited by 2 publications

(1 citation statement)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The active spaces we used for P 2 are analogous to the (4332) and (6442) active spaces used for P 4 , where the smaller is called (2220) and the larger space is (4220). Table also compares our calculations to some results − in the literature.…”

Section: Resultsmentioning

confidence: 70%

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂

et al. 2018

View full text Add to dashboard Cite

The potential energy surface for the thermal decomposition of P → 2P was computed along the C reaction trajectory. Single-reference methods were not suitable for describing this complex bond-breaking process, so two multiconfigurational methods, namely, multistate complete active space second-order perturbation theory (MS-CASPT2) and multiconfiguration pair-density functional theory (MC-PDFT), were used with the aim of determining the accuracy and efficiency of these methods for this process. Several active spaces and basis sets were explored. It was found that the multiconfiguration pair-density functional theory method was up to 900 times faster than multistate complete active space second-order perturbation theory while providing similar accuracy.

show abstract

Section: Resultsmentioning

confidence: 70%

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂

et al. 2018

View full text Add to dashboard Cite

show abstract

A study on spectroscopic parameters of X2+, A2 and B2+ low-lying electronic states of SiN radical

Wang¹,

Feng²,

Sun³

et al. 2013

Acta Phys. Sin.

View full text Add to dashboard Cite

The potential energy curves (PECs) of X2+, A2 and B2+ low-lying electronic states of SiN radical are investigated using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach combining the full valence complete active space self-consistent field method. In the present calculations, the basis sets used are correlation-consistent basis sets, aug-cc-pV6Z. The PECs determined by the MRCI calculations are corrected for size-extensivity errors by means of the Davidson modification (MRCI +Q). To obtain more reliable results, effects of the core-valence correlation and relativistic correction on the PECs are taken into account. The core-valence correlation correction is carried out with the cc-pCV5Z basis set The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian approximation, and the correction is performed at the level of cc-pV5Z basis set. With these PECs, the spectroscopic parameters are determined. A comparison with the experimental data shows that the present spectroscopic parameters are more accurate than the previous calculations.

show abstract

Spectroscopic parameter and molecular constant investigations for low-lying electronic states of P2 molecule

Cited by 2 publications

References 43 publications

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂

A study on spectroscopic parameters of X2+, A2 and B2+ low-lying electronic states of SiN radical

Contact Info

Product

Resources

About

Spectroscopic parameter and molecular constant investigations for low-lying electronic states of P2 molecule

Cited by 2 publications

References 43 publications

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2

A study on spectroscopic parameters of X2+, A2 and B2+ low-lying electronic states of SiN radical

Contact Info

Product

Resources

About

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂