Potential energy curves and dissociation energies of NbO, SiC, CP, PH+, SiF+, and NH+

Reddy, R.R.; Rao, T. S. S. R. K.; Viswanath, R. N.

doi:10.1007/bf00642949

Cited by 46 publications

(19 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The experimental values of four molecular constants presented for CP in ref. are D e = 5.30 eV, r e = 1.5619 Å, ω e = 1239.80 cm −1 , and α e = 0.00597 cm −1 . Figure shows the predicted internuclear interaction potential curves by applying the improved MPETP and the Morse potential for the X 2 ∑ + state of CP and the experimental RKR potential data points reported by Reddy et al .…”

Section: Applicationsmentioning

confidence: 99%

“… are D e = 5.30 eV, r e = 1.5619 Å, ω e = 1239.80 cm −1 , and α e = 0.00597 cm −1 . Figure shows the predicted internuclear interaction potential curves by applying the improved MPETP and the Morse potential for the X 2 ∑ + state of CP and the experimental RKR potential data points reported by Reddy et al . An outlook from Figure shows that the improved MPETP performs better than the Morse potential in reproducing the internuclear potential curve for the X 2 ∑ + state of CP.…”

Section: Applicationsmentioning

confidence: 99%

See 1 more Smart Citation

Improved multiparameter exponential‐type potential for diatomic molecules

Xie¹,

Jia

2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

We report an improved multiparameter exponential-type potential (MPETP) energy model for diatomic molecules. It is found that this potential is identical to the Tietz potential in the realm of diatomic molecules. The efficiency of the improved MPETP is clarified by simulating the internuclear interaction potential curve for the A ( 3 Π 1 ) state of the chlorine monofluoride molecule.chlorine monofluoride, improved multiparameter exponential-type potential, internuclear interaction potential

show abstract

Section: Applicationsmentioning

confidence: 99%

Section: Applicationsmentioning

confidence: 99%

Improved multiparameter exponential‐type potential for diatomic molecules

Xie¹,

Jia

2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Even on the theoretical side, the number of studies on CN, CP, and CAs follows a decreasing trend. Whereas for CN, several high level investigations have been reported on the ground state and on the low-lying electronic states, − significantly less was found on CP, ,− and just a single investigation on CAs, which appeared in a study of a series of diatomic systems containing atoms of groups 14, 15, and 16, was found in the literature; in this study, values are reported on various spectroscopic constants for the ground state ( 2 Σ + ) and the excited 2 Π state, besides the dipole moment of the ground state.…”

Section: Introductionmentioning

confidence: 71%

Excited Electronic States, Transition Probabilities, and Radiative Lifetimes of CAs: A Theoretical Contribution and Challenge to Experimentalists

2011

View full text Add to dashboard Cite

High-level CASSCF/MRCI calculations with a quintuple-ζ quality basis set are reported by characterizing for the first time a manifold of electronic states of the CAs radical yet to be investigated experimentally. Along with the potential energy curves and the associated spectroscopic constants, the dipole moment functions for selected electronic states as well as the transition dipole moment functions for the most relevant electronic transitions are also presented. Estimates of radiative transition probabilities and lifetimes complement this investigation, which also assesses the effect of spin-orbit interaction on the A (2)Π state. Whenever pertinent, comparisons of similarities and differences with the isovalent CN and CP radicals are made.

show abstract

“… SiC NbO RKR 40 Calculated LTE 0 475.47 475.02 0.45 493.43 493.28 0.15 1 1416.67 1412.57 4.10 1474.88 1472.50 2.38 2 2344.87 2333.46 11.41 2448.56 2441.95 6.61 3 3260.07 3237.70 22.37 3414.58 3401.63 12.95 4 4162.27 4125.29 36.98 4372.94 4351.53 21.41 5 5051.47 4996.22 55.25 5323.64 5291.66 31.98 6 5927.67 5850.50 77.17 6266.68 6222.01 44.67 7 6790.67 6688.13 102.54 7202.06 7142.58 59.48 …”

Section: Discussionmentioning

confidence: 99%

Non-relativistic molecular modified shifted Morse potential system

Onate

Okon

Vincent

et al. 2022

Sci Rep

View full text Add to dashboard Cite

A shifted Morse potential model is modified to fit the study of the vibrational energies of some molecules. Using a traditional technique/methodology, the vibrational energy and the un-normalized radial wave functions were calculated for the modified shifted Morse potential model. The condition that fits the modified potential for molecular description were deduced together with the expression for the screening parameter. The vibrational energies of SiC, NbO, CP, PH, SiF, NH and Cs2 molecules were computed by inserting their respective spectroscopic constants into the calculated energy equation. It was shown that the calculated results for all the molecules agreement perfectly with the experimental RKR values. The present potential performs better than Improved Morse and Morse potentials for cesium dimer. Finally, the real Morse potential model was obtained as a special case of the modified shifted potential.

show abstract

Potential energy curves and dissociation energies of NbO, SiC, CP, PH+, SiF+, and NH+

Cited by 46 publications

References 32 publications

Improved multiparameter exponential‐type potential for diatomic molecules

Improved multiparameter exponential‐type potential for diatomic molecules

Excited Electronic States, Transition Probabilities, and Radiative Lifetimes of CAs: A Theoretical Contribution and Challenge to Experimentalists

Non-relativistic molecular modified shifted Morse potential system

Contact Info

Product

Resources

About