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Some theoretical studies on hydrogen molecule capture by platinum atoms
Author(s) -
Poulain E.,
GarciaPrieto J.,
Ruiz M. E.,
Novaro O.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290517
Subject(s) - pseudopotential , singlet state , chemistry , excited state , platinum , atomic physics , molecule , ground state , atom (system on chip) , matrix isolation , triplet state , physics , catalysis , biochemistry , organic chemistry , computer science , embedded system
Pseudopotential SCF‐LCAO‐MO and variational and perturbative Cl calculations were carried out for H 2 molecule capture by a single Pt atom with C 2v symmetry. A pseudopotential for the platinum atom including relativistic effects was used. Singlet and triplet states of the Pt‐H 2 interaction having different representations of the mentioned C 2v symmetry were studied. The triplet ground state of Pt leads to two A 1 and B 2 states in which the metal atom cannot capture H 2 ; i.e., both have repulsive interaction energies. The electronic state responsible for the capture of H 2 is the closed‐shell, singlet A 1 excited state. The equilibrium geometry of the system is reached with a broken HH bond at a HPtH angle of about 100°. Additionally another shallower minimum for a singlet A 1 linear structure is observed. Specific predictions for the thermal and photochemical Pt + H 2 reactions that can be carried out under matrix isolation conditions are made.