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Structure and Stability of Interstellar Molecule C 3 S
Author(s) -
Yu HaiTao,
Fu HongGang,
Chi YuJuan,
Huang XuRi,
Li ZeSheng,
Sun JiaZhong
Publication year - 2002
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20020201206
Subject(s) - singlet state , chemistry , potential energy surface , triplet state , dipole , molecule , singlet fission , computational chemistry , atomic physics , physics , excited state , organic chemistry
The singlet and triplet potential energy surfaces of interstellar molecule C,S are predicted at the UB3LYP/6–311 (d) and UCCSD(T)/6–311 + G(2df) (single‐point) levels. The linear singlet isomer CCCS with 1 Σ + electronic state is found to be thermodynamically and kinetically the most stable species on the singlet surface followed by other four singlet isomers, which are unstable on the basis of calculated results. On the triplet surface, the lowest‐lying species, which lies 248.79 kJ/mol above linear singlet species CCCS, is chain CCCS connectivity with 3 A' electronic state. Other four triplet isomers can be considered as unstable species by means of transition state and potential energy surface scan technologies. The structures, vibrational frequencies, dipole moments and rotational constants of all optimized species are also calculated.