Determination of an improved intermolecular global potential energy surface for Ar–H2O from vibration–rotation–tunneling spectroscopy

1993 ◽  
Vol 98 (8) ◽  
pp. 6007-6030 ◽  
Author(s):  
R. C. Cohen ◽  
R. J. Saykally
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Tunneling Spectroscopy ◽  
Vibration Rotation

Spectroscopic constants for tritiated and deuterated

1984 ◽  
Vol 62 (12) ◽  
pp. 1871-1874 ◽  
Author(s):  
Grady D. Carney
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Zero Point ◽  
Wave Functions ◽  
Spectroscopic Constants ◽  
Vibration Rotation

Theoretical vibration–rotation coefficients for tritiated and deuterated [Formula: see text] are reported for Carney and Porter's ab initio electronic CI potential energy surface. In the calculation of coefficients connecting the zero-point and fundamental states of vibration, accurate vibrational CI wave functions, consisting of 220 configuration functions, were used.

Ab initio determination of the CN–NH3 capture potential energy surface

1999 ◽  
Vol 241 (1) ◽  
pp. 29-42 ◽  
Author(s):  
Alexandre Faure ◽  
Claire Rist ◽  
Pierre Valiron
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface

scholarly journals Rotational de-excitation of tricarbon monosulfide (C3S) in collision with (He): potential energy surface and rates

2020 ◽  
Vol 365 (12) ◽  
Author(s):  
E. Sahnoun ◽  
M. Ben Khalifa ◽  
F. Khadri ◽  
K. Hammami
Keyword(s):  
Potential Energy ◽  
Interstellar Medium ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Accurate Determination ◽  
Carbon Chain ◽  
Basis Sets ◽  
Rate Coefficients

AbstractDespite that the tricarbon monosulfide (C3S) is among the first sulfur-containing carbon-chain molecules to be detected in the interstellar medium, no studies focused on the determination of its collisional rates. These rate coefficients are essential to estimate the abundance of C3S in the interstellar medium. Computations of the C3S($^{1}\Sigma^{+}$ Σ + 1 ) downward rate coefficients, induced by collision with He, are performed by averaging the integral cross sections at low temperature (below $25~\text{K}$ 25 K ). Calculations of the cross sections in the close-coupling quantum time independent formalism for $E_{c}\leq110~\text{cm}^{-1}$ E c ≤ 110 cm − 1 and $J\leq10$ J ≤ 10 are based on a new 2-D potential energy surface. This PES is obtained from the explicit correlated coupled cluster with a single, double and perturbative triple excitation [ccsd(t)-f12] ab initio approach and the aug-cc-pVTZ basis sets. The PES have a global minimum of $-55.69~\text{cm}^{-1}$ − 55.69 cm − 1 located at $R=6.25$ R = 6.25 bohr and $\theta=94^{\circ}$ θ = 94 ∘ , and a second minimum of $-36.95~\text{cm}^{-1}$ − 36.95 cm − 1 at $R=9.35$ R = 9.35 bohr and $\theta=0^{\circ}$ θ = 0 ∘ . A comparison of C3S rates with those of the isoelectronic molecule C3O was made. The results indicate a great temperature dependence of the rates for transitions of $\Delta J>2$ Δ J > 2 . We expect that the new collisional data will allow for accurate determination of the C3S abundance in several interstellar regions.

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