Theoretical studies of the ground and excited states of the NaLi molecule by the IOTC CASPT2 method
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DOI: 10.1007/s11224-019-01332-x
Abstract: Theoretical description of excited states of molecules is still not a routine issue, and searching for methods best suited for this purpose is still an open problem. The molecular calculations are performed using the CASSCF/CASPT2… read more here.
Keywords: nali molecule; caspt2 method; method; states nali ... See more keywords