A global CHIPR potential energy surface of PH<sub>2</sub>(X<sup>2</sup>B<sub>1</sub>) <i>via</i> extrapolation to the complete basis set limit and the dynamics of P(<sup>2</sup>D) + H<sub>2</sub>(X<sup>1</sup>Σ+g) → PH(X<sup>3</sup>Σ<sup>−</sup>) + H(<sup>2</sup>S)
Guangan Chen, Zhi Qin, Jing Li, Linhua Liu
Abstract
A global PEC of the ground state PH 2 was constructed using the CHIPR method based on accurate MRCI(Q)/CBS(T, Q) energy points. The ICS and k ( T ) of P( 2 D) + H 2 (X 1 Σ+g) → PH(X 3 Σ − ) + H( 2 S) were calculated based on the QCT method.
Topics & Concepts
Ab initioExtrapolationPotential energy surfaceChemistryPotential energyBasis setGround stateAb initio quantum chemistry methodsAtomic physicsConfiguration interactionInverseThermodynamicsKinetic energyPhysicsComputational chemistryQuantum mechanicsMoleculeMathematicsMathematical analysisGeometryDensity functional theoryExcited stateOrganic chemistryAdvanced Chemical Physics StudiesQuantum, superfluid, helium dynamicsAtmospheric chemistry and aerosols