Journal
MOLECULAR PHYSICS
Volume 115, Issue 21-22, Pages 2789-2806Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2017.1323129
Keywords
Multireference perturbation theory; improved virtual orbitals; state-specific method; C-2; ground-excited energy surfaces; spectroscopic constants
Funding
- DST, India [EMR/2015/000124]
- UGC, India [150586]
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To obtain even qualitatively correct results of potential energy surfaces (PESs) of the ground and two lowest-lying excited singlet states of C-2 is a difficult task due to the strong geometry-dependent closeness of these PESs leading to real and avoided crossings. Our IVO-SSMRPT method in which the nondynamical correlation is simplified with IVO-CASCI has been applied to these states. IVO-SSMRPT provides comparable results with reference theoretical and experimental data indicating all components of the approach work in harmony for a correct representation of the surfaces including the locations of the challenging crossing points between the states. [GRAPHICS] .
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