Rotational Spectrum and Structure of HCP

Dréan, Pascal; Demaison, J.; Poteau, L.; Denis, Jean‐Marc

doi:10.1006/jmsp.1996.0070

Cited by 35 publications

(29 citation statements)

References 23 publications

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“…[16][17][18] The CCSD͑T͒ CH bond length differs by 0.003 Å from the equilibrium bond lengths determined from the experimental anharmonic force field of Strey and Mills. 16 There is a larger distinction for the CP bond lengths; for example, SCF with the cc-pV5Z basis still differs by roughly 0.04 Å but only by 0.004 Å from experiment with cc-pV5Z CCSD͑T͒.…”

Section: Resultsmentioning

confidence: 69%

“…From this data they determined r e ͑HC͒ = 1.0692͑8͒ Å and r e ͑CP͒ = 1.5398͑2͒ Å. In 1996, Dréan et al 17 remeasured the rotational spectrum, determining zero-point rotational constants and values for r 0 ͑HC͒ = 1.0652 Å and r 0 ͑CP͒ = 1.5442 Å. Dréan et al used rotational constants to extrapolate to equilibrium rotational constants yielding r e ͑HC͒ = 1.0670 Å and r e ͑CP͒ = 1.5402 Å. Ishikawa et al 18 performed an algebraic analysis of intensities from the emission spectrum of HCP. From their study, Ishikawa et al reported r e ͑HC͒ = 1.067 Å and r e ͑CP͒ = 1.642 Å and a bond angle of 122.1°for the first excited Ã 1 AЉ state.…”

Section: Introductionmentioning

confidence: 94%

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Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne

Ingels

Turney

Richardson

et al. 2006

The Journal of Chemical Physics

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The singlet ground ͑X 1 ⌺ + ͒ and excited ͑ 1 ⌺ − , 1 ⌬͒ 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 ͑CCSD͒, CCSD with perturbative triple corrections ͓CCSD͑T͔͒, and CCSD with partial iterative triple excitations ͑CCSDT-3 and CC3͒. Physical properties computed for the global minimum ͑X 1 ⌺ + HCP͒ include harmonic vibrational frequencies with the cc-pV5Z CCSD͑T͒ method of 1 = 3344 cm −1 , 2 = 689 cm −1 , and 3 = 1298 cm −1 . Linear HPC, a stationary point of Hessian index 2, is predicted to lie 75.2 kcal mol −1 above the global minimum HCP. The dissociation energy D 0 ͓HCP͑X 1 ⌺ + ͒ → H͑ 2 S͒ +CP͑X 2 ⌺ + ͔͒ of HCP is predicted to be 119.0 kcal mol −1 , which is very close to the experimental lower limit of 119.1 kcal mol −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-CC3͒.

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Section: Resultsmentioning

confidence: 69%

Section: Introductionmentioning

confidence: 94%

Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne

Ingels

Turney

Richardson

et al. 2006

The Journal of Chemical Physics

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“…Johns et al (6) extended these measurements, and quite recently, Dréan et al (7) studied several isotopomers of HCP in various vibrational states.…”

Section: Introductionmentioning

confidence: 95%

“…It should be noted that simple phosphaalkynes are molecules of potential interest for radioastronomical detection (7,8). Therefore, the availability of accurate predictions of the submillimeter-wave spectra of such species is desirable.…”

Section: Introductionmentioning

confidence: 99%

Submillimeter-Wave Spectroscopy of Phosphaalkynes: HCCCP, NCCP, HCP, and DCP

Bizzocchi¹,

Thorwirth²,

Müller³

et al. 2001

Journal of Molecular Spectroscopy

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“…Other small molecules which contain both phosphorus and carbon have been studied by high resolution microwave spectroscopy, including the radicals CBP [8], CH 2 P [9], HC@C@P [10] and CH 2 CBP [11], and the closed-shell phosphaalkynes HCBP [12,13], CH 3 CBP [12], NBCCBP [12], HCBCCBP [12,14], CH 2 @CHCBP [12], c-C 6 H 5 CBP [12], (CH 3 ) 3 CCBP [15], and NBCCB CCBP [16]. Of these, only CP has been detected in the interstellar medium [17].…”

Section: Introductionmentioning

confidence: 99%