DOI: 10.1063/1.442127. Formaldehyde: Electronic structure calculations for the <i>S</i> and <i>T</i>1 states

Formaldehyde: Electronic structure calculations for the S and T1 states

10.1063/1.442127

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Many-body perturbation theory (MBPT) and coupled-cluster method calculations are reported for the S0(X 1A1) and T1(a 3A″) electronic states of formaldehyde. The structural parameters for the S0 minimum (RCH = 1.102 Å, RCO = 1.211 Å, HCH = 116.2°) and the T1 minimum (RCH = 1.085 Å, RCO = 1.327 Å, HCH = 118°, ’’out-of-plane’’ angle = 37° 12′) agree well with experimentally deduced values. Calculated heats of reaction for dissociation to radical products and molecular products agree well with literature values. The energy barriers for dissociation to molecular products and rearrangement to hydroxycarbene are presented. Vertical and adiabatic transition energies are reported for S0→T1, while a vertical transition energy for S0→S1 is reported.

Bibliography

Adams, G. F., Bent, G. D., Bartlett, R. J., & Purvis, G. D. (1981). Formaldehyde: Electronic structure calculations for the S and T1 states. The Journal of Chemical Physics, 75(2), 834â842.

Authors 4

George F. Adams (first)
Gary D. Bent (additional)
Rodney J. Bartlett (additional)
George D. Purvis (additional)

References 60 Referenced 37

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 11:03 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 5:41 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 1:21 p.m.)
Issued	44 years, 1 month ago (July 15, 1981)
Published	44 years, 1 month ago (July 15, 1981)
Published Print	44 years, 1 month ago (July 15, 1981)

Funders 0

None

BibTeX

@article{Adams_1981, title={Formaldehyde: Electronic structure calculations for the S and T1 states}, volume={75}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.442127}, DOI={10.1063/1.442127}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Adams, George F. and Bent, Gary D. and Bartlett, Rodney J. and Purvis, George D.}, year={1981}, month=jul, pages={834–842} }

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  "abstract": "<jats:p>Many-body perturbation theory (MBPT) and coupled-cluster method calculations are reported for the S0(X\u20091A1) and T1(a\u20093A\u2033) electronic states of formaldehyde. The structural parameters for the S0 minimum (RCH = 1.102 \u00c5, RCO = 1.211 \u00c5, HCH = 116.2\u00b0) and the T1 minimum (RCH = 1.085 \u00c5, RCO = 1.327 \u00c5, HCH = 118\u00b0, \u2019\u2019out-of-plane\u2019\u2019 angle = 37\u00b0 12\u2032) agree well with experimentally deduced values. Calculated heats of reaction for dissociation to radical products and molecular products agree well with literature values. The energy barriers for dissociation to molecular products and rearrangement to hydroxycarbene are presented. Vertical and adiabatic transition energies are reported for S0\u2192T1, while a vertical transition energy for S0\u2192S1 is reported.</jats:p>",
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