Empirical potential energy surface for Ar⋅SH/D and Kr⋅SH/D

1997 ◽  
Vol 107 (9) ◽  
pp. 3460-3470 ◽  
Author(s):  
Prakashan P. Korambath ◽  
Xudong T. Wu ◽  
Edward F. Hayes ◽  
Christopher C. Carter ◽  
Terry A. Miller
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Empirical Potential

High resolution electronic spectroscopy and an empirical potential energy surface for Ne⋅SH/D

1999 ◽  
Vol 110 (11) ◽  
pp. 5065-5078 ◽  
Author(s):  
Christopher C. Carter ◽  
Terry A. Miller ◽  
Hee-Seung Lee ◽  
Anne B. McCoy ◽  
Edward F. Hayes
Keyword(s):  
High Resolution ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Electronic Spectroscopy ◽  
Empirical Potential

Empirical potential energy surface for the Hg+I2reaction

1977 ◽  
Vol 67 (8) ◽  
pp. 3522-3529 ◽  
Author(s):  
T. M. Mayer ◽  
J. T. Muckerman ◽  
B. E. Wilcomb ◽  
R. B. Bernstein
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Empirical Potential

An empirical potential energy surface for the Ne–OH/D complexes

1999 ◽  
Vol 111 (22) ◽  
pp. 10053-10060 ◽  
Author(s):  
Hee-Seung Lee ◽  
Anne B. McCoy ◽  
Lawrence B. Harding ◽  
Christopher C. Carter ◽  
Terry A. Miller
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Empirical Potential

scholarly journals A semi-empirical potential energy surface and line list for H<sub>2</sub><sup>16</sup>O extending into the near-ultraviolet

2020 ◽  
Vol 20 (16) ◽  
pp. 10015-10027 ◽  
Author(s):  
Eamon K. Conway ◽  
Iouli E. Gordon ◽  
Jonathan Tennyson ◽  
Oleg L. Polyansky ◽  
Sergei N. Yurchenko ◽  
...  
Keyword(s):  
Water Molecule ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Special Importance ◽  
Line List ◽  
Empirical Potential ◽  
Near Ultraviolet ◽  
Semi Empirical

Abstract. Accurate reference spectroscopic information for the water molecule from the microwave to the near-ultraviolet is of paramount importance in atmospheric research. A semi-empirical potential energy surface for the ground electronic state of H216O has been created by refining almost 4000 experimentally determined energy levels. These states extend into regions with large values of rotational and vibrational excitation. For all states considered in our refinement procedure, which extend to 37 000 cm−1 and J=20 (total angular momentum), the average root-mean-square deviation is approximately 0.05 cm−1. This potential energy surface offers significant improvements when compared to recent models by accurately predicting states possessing high values of J. This feature will offer significant improvements in calculated line positions for high-temperature spectra where transitions between high J states become more prominent. Combining this potential with the latest dipole moment surface for water vapour, a line list has been calculated which extends reliably to 37 000 cm−1. Obtaining reliable results in the ultraviolet is of special importance as it is a challenging spectral region for the water molecule both experimentally and theoretically. Comparisons are made against several experimental sources of cross sections in the near-ultraviolet and discrepancies are observed. In the near-ultraviolet our calculations are in agreement with recent atmospheric retrievals and the upper limit obtained using broadband spectroscopy by Wilson et al. (2016, p. 194), but they do not support recent suggestions of very strong absorption in this region.

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