A b i n i t i o calculations of electronic and vibrational energies of HCO and HOC
10.1063/1.451246
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The ab initio calculation of electronic energies for numerous configurations of HCO and HOC, and a novel method for fitting the energies to a global surface are reported. This surface is used to calculate all the bound vibrational states of nonrotating HCO and DCO using the Watson Hamiltonian. Some quasibound vibrational states are also reported for nonrotating HOC for energies below the HOC saddle point energy. Comparisons of the HCO and DCO vibrational energies are made with recent experimental results.

Bibliography

Bowman, J. M., Bittman, J. S., & Harding, L. B. (1986). A b i n i t i o calculations of electronic and vibrational energies of HCO and HOC. The Journal of Chemical Physics, 85(2), 911–921.

Authors 3
  1. Joel M. Bowman (first)
  2. Joseph S. Bittman (additional)
  3. Lawrence B. Harding (additional)
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Dates
Type When
Created 23 years ago (July 26, 2002, 9:08 a.m.)
Deposited 1 year, 6 months ago (Feb. 9, 2024, 11:47 p.m.)
Indexed 1 year, 6 months ago (Feb. 11, 2024, 3:17 a.m.)
Issued 39 years, 1 month ago (July 15, 1986)
Published 39 years, 1 month ago (July 15, 1986)
Published Print 39 years, 1 month ago (July 15, 1986)
Funders 0

None

@article{Bowman_1986, title={A b i n i t i o calculations of electronic and vibrational energies of HCO and HOC}, volume={85}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451246}, DOI={10.1063/1.451246}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bowman, Joel M. and Bittman, Joseph S. and Harding, Lawrence B.}, year={1986}, month=jul, pages={911–921} }