Improved theoretical calculations of InN in its X ^{3}Σ ^{} ground state and in the first ^{3}Π excited state
Abstract
Spectroscopic constants of the two lowest states of the InN molecule, the X ^{3}Σ ^{} ground and the ^{3}Π excited state were calculated using the restricted openshell HartreeFock Coupled Cluster ROHFCCSD(T) method with single, double and perturbative triples, the complete active space secondorder perturbation theory (CASPT2) and the multireference configuration interaction (MRDCI) methods. Relativistic pseudopotentials (for MRDCI) and atomic natural orbital basis set for treating spinorbit and scalar relativistic effects  ANORCC (for CCSD(T), CASPT2 and CASPT2/RASSISO) were used. The accuracy of different methods was compared correlating up to 26 valence and corevalence electrons of N and In atoms.
 Publication:

Chemical Physics Letters
 Pub Date:
 October 2007
 DOI:
 10.1016/j.cplett.2007.09.035
 Bibcode:
 2007CPL...447..215D