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• W2034773902 abstract "The singlet ground (X̃Σ+1) and excited (Σ−1,Δ1) states of HCP and HPC have been systematically investigated using ab initio molecular electronic structure theory. For the ground state, geometries of the two linear stationary points have been optimized and physical properties have been predicted utilizing restricted self-consistent field theory, coupled cluster theory with single and double excitations (CCSD), CCSD with perturbative triple corrections [CCSD(T)], and CCSD with partial iterative triple excitations (CCSDT-3 and CC3). Physical properties computed for the global minimum (X̃Σ+1HCP) include harmonic vibrational frequencies with the cc-pV5Z CCSD(T) method of ω1=3344cm−1, ω2=689cm−1, and ω3=1298cm−1. Linear HPC, a stationary point of Hessian index 2, is predicted to lie 75.2kcalmol−1 above the global minimum HCP. The dissociation energy D0[HCP(X̃Σ+1)→H(S2)+CP(XΣ+2)] of HCP is predicted to be 119.0kcalmol−1, which is very close to the experimental lower limit of 119.1kcalmol−1. Eight singlet excited states were examined and their physical properties were determined employing three equation-of-motion coupled cluster methods (EOM-CCSD, EOM-CCSDT-3, and EOM-CC3). Four stationary points were located on the lowest-lying excited state potential energy surface, Σ−1→A″1, with excitation energies Te of 101.4kcalmol−1(A″1HCP), 104.6kcalmol−1(Σ−1HCP), 122.3kcalmol−1(A″1HPC), and 171.6kcalmol−1(Σ−1HPC) at the cc-pVQZ EOM-CCSDT-3 level of theory. The physical properties of the A″1 state with a predicted bond angle of 129.5° compare well with the experimentally reported first singlet state (ÃA″1). The excitation energy predicted for this excitation is T0=99.4kcalmol−1(34800cm−1,4.31eV), in essentially perfect agreement with the experimental value of T0=99.3kcalmol−1(34746cm−1,4.308eV). For the second lowest-lying excited singlet surface, Δ1→A′1, four stationary points were found with Te values of 111.2kcalmol−1 (2A′1 HCP), 112.4kcalmol−1 (Δ1HPC), 125.6kcalmol−1(2A′1HCP), and 177.8kcalmol−1(Δ1HPC). The predicted CP bond length and frequencies of the 2A′1 state with a bond angle of 89.8° (1.707Å, 666 and 979cm−1) compare reasonably well with those for the experimentally reported C̃A′1 state (1.69Å, 615 and 969cm−1). However, the excitation energy and bond angle do not agree well: theoretical values of 108.7kcalmol−1 and 89.8° versus experimental values of 115.1kcalmol−1 and 113°." @default.
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• W2034773902 date "2006-09-08" @default.
• W2034773902 modified "2023-10-17" @default.
• W2034773902 title "Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne" @default.
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• W2034773902 cites W1965623082 @default.
• W2034773902 cites W1967283393 @default.
• W2034773902 cites W1970145771 @default.
• W2034773902 cites W1973478197 @default.
• W2034773902 cites W1973524690 @default.
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• W2034773902 cites W1976860433 @default.
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• W2034773902 cites W1993077801 @default.
• W2034773902 cites W1999878048 @default.
• W2034773902 cites W2007083889 @default.
• W2034773902 cites W2012458244 @default.
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• W2034773902 cites W2029447024 @default.
• W2034773902 cites W2030418625 @default.
• W2034773902 cites W2031561394 @default.
• W2034773902 cites W2033303893 @default.
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• W2034773902 cites W2045403544 @default.
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• W2034773902 cites W2067219609 @default.
• W2034773902 cites W2069006374 @default.
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• W2034773902 cites W2070911980 @default.
• W2034773902 cites W2073239068 @default.
• W2034773902 cites W2077809319 @default.
• W2034773902 cites W2081054233 @default.
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• W2034773902 cites W2086789875 @default.
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• W2034773902 cites W2091200629 @default.
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• W2034773902 doi "https://doi.org/10.1063/1.2222356" @default.
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