Multireference X-ray emission and absorption spectroscopy calculations from Monte Carlo configuration interaction
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| 008 | 210128e20150501xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1656-0 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1656-0 | ||
| 245 | 0 | 0 | |a Multireference X-ray emission and absorption spectroscopy calculations from Monte Carlo configuration interaction |h [Elektronische Daten] |c [Jeremy Coe, Martin Paterson] |
| 520 | 3 | |a We adapt the method of Monte Carlo configuration interaction to calculate core-hole states, and use this for the computation of X-ray emission and absorption energies. We consider CO, $$\hbox {CH}_{4}$$ CH 4 , $$\hbox {NH}_{3}$$ NH 3 , $$\hbox {H}_{2}\hbox {O}$$ H 2 O , HF, HCN, $$\hbox {CH}_{3}\hbox {OH}$$ CH 3 OH , $$\hbox {CH}_{3}\hbox {F}$$ CH 3 F , HCl and NO using a 6-311G** basis. We also look at carbon monoxide with a stretched geometry and discuss the dependence of its results on the cutoff used. The Monte Carlo configuration interaction results are compared with EOM-CCSD values for X-ray emission, and with experiment for X-ray absorption. Oscillator strengths are also computed, and we quantify the multireference nature of the wavefunctions to suggest when approaches based on a single reference would be expected to be successfulor not. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Monte Carlo configuration interaction |2 nationallicence | |
| 690 | 7 | |a X-ray emission |2 nationallicence | |
| 690 | 7 | |a X-ray absorption |2 nationallicence | |
| 700 | 1 | |a Coe |D Jeremy |u Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS, Edinburgh, UK |4 aut | |
| 700 | 1 | |a Paterson |D Martin |u Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS, Edinburgh, UK |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-7 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1656-0 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1656-0 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Coe |D Jeremy |u Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS, Edinburgh, UK |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Paterson |D Martin |u Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS, Edinburgh, UK |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-7 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | ||