Abstract
We report the use of the local-density approximation, with and without gradient corrections, for the calculation of ground-state potential energy surfaces (PESs) for chemisorbed molecules. We focus on chemisorbed NO and ammonia on Pd(1 1 1) and compare our results with the latest experimental information. We then turn to two aspects of excited-state PESs. First, we compare first-principles calculations of the forces on an ammonia ion as a function of distance from the surface. We find that the image-charge model fails significantly at distances which are the most relevant for dynamics, closer than ∼3 Å, and discuss reasons for the failure. We then summarize a purely electronic adiabatic model of the moleuule-surface bond and use empirical parameters to estimate hot carrier-produced excited states of chemisorbed NO. We find multiple PESs and a novel interpretation of the π* resonance, seen in inverse photoemission.
| Original language | English |
|---|---|
| Pages (from-to) | 22-30 |
| Number of pages | 9 |
| Journal | Nuclear Inst. and Methods in Physics Research, B |
| Volume | 101 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - Jun 3 1995 |
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ASJC Scopus subject areas
- Instrumentation
- Nuclear and High Energy Physics
Cite this
Chemisorbed-molecule potential energy surfaces and DIET processes. / Jennison, D. R.; Stechel, Ellen; Burns, A. R.; Li, Y. S.
In: Nuclear Inst. and Methods in Physics Research, B, Vol. 101, No. 1-2, 03.06.1995, p. 22-30.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Chemisorbed-molecule potential energy surfaces and DIET processes
AU - Jennison, D. R.
AU - Stechel, Ellen
AU - Burns, A. R.
AU - Li, Y. S.
PY - 1995/6/3
Y1 - 1995/6/3
N2 - We report the use of the local-density approximation, with and without gradient corrections, for the calculation of ground-state potential energy surfaces (PESs) for chemisorbed molecules. We focus on chemisorbed NO and ammonia on Pd(1 1 1) and compare our results with the latest experimental information. We then turn to two aspects of excited-state PESs. First, we compare first-principles calculations of the forces on an ammonia ion as a function of distance from the surface. We find that the image-charge model fails significantly at distances which are the most relevant for dynamics, closer than ∼3 Å, and discuss reasons for the failure. We then summarize a purely electronic adiabatic model of the moleuule-surface bond and use empirical parameters to estimate hot carrier-produced excited states of chemisorbed NO. We find multiple PESs and a novel interpretation of the π* resonance, seen in inverse photoemission.
AB - We report the use of the local-density approximation, with and without gradient corrections, for the calculation of ground-state potential energy surfaces (PESs) for chemisorbed molecules. We focus on chemisorbed NO and ammonia on Pd(1 1 1) and compare our results with the latest experimental information. We then turn to two aspects of excited-state PESs. First, we compare first-principles calculations of the forces on an ammonia ion as a function of distance from the surface. We find that the image-charge model fails significantly at distances which are the most relevant for dynamics, closer than ∼3 Å, and discuss reasons for the failure. We then summarize a purely electronic adiabatic model of the moleuule-surface bond and use empirical parameters to estimate hot carrier-produced excited states of chemisorbed NO. We find multiple PESs and a novel interpretation of the π* resonance, seen in inverse photoemission.
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UR - http://www.scopus.com/inward/citedby.url?scp=0002368695&partnerID=8YFLogxK
U2 - 10.1016/0168-583X(95)00292-8
DO - 10.1016/0168-583X(95)00292-8
M3 - Article
VL - 101
SP - 22
EP - 30
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
SN - 0168-583X
IS - 1-2
ER -