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• W2146757712 abstract "Geometrical parameters of tetraatomic carbonyl molecules X2CO and XYCO (X, Y = H, F, Cl) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states as well as values of barriers to inversion in S1 and T1 states and S1 ← S0 and T1 ← S0 adiabatic transition energies were systematically investigated by means of various quantum-chemical techniques. The following methods were tested: HF, MP2, CIS, CISD, CCSD, EOM-CCSD, CCSD(T), CR-EOM-CCSD(T), CASSCF, MR-MP2, CASPT2, CASPT3, NEVPT2, MR-CISD, and MR-AQCC within cc-pVTZ and cc-pVQZ basis sets. The accuracy of quantum-chemical methods was estimated in comparison with experimental data and rather accurate structures of excited electronic states were obtained. MP2 and CASPT2 methods appeared to be the most efficient and CCSD(T), CR-EOM-CCSD(T), and MR-AQCC the most accurate. It was found that at equilibrium all the molecules under study are nonplanar in S1 and T1 electronic states with CO out-of-plane angle ranging from 34° (H2CO, S1) to 52° (F2CO, T1), and height of barrier to inversion varying from 300 (H2CO, S1) to 11,000 (F2CO, T1) cm−1. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009" @default.
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• W2146757712 date "2008-09-18" @default.
• W2146757712 modified "2023-09-25" @default.
• W2146757712 title "Molecular parameters of tetraatomic carbonyls X₂ CO and XYCO (X, Y = H, F, Cl) in the ground and lowest excited electronic states, part 1: A test of <i>ab initio</i> methods" @default.
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• W2146757712 doi "https://doi.org/10.1002/qua.21838" @default.
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