Effect of the overall rotation on the cis-transisomerization of HONO induced by an external field
Rovibrational eigenenergies of HONO are computed and compared to experimental energies available in the literature. For their computation, we use a previously developed potential energy surface (PES) and a newly derived exact kinetic energy operator (KEO) including the overall rotation for a tetra-a...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
2012
|
| In: |
Physical chemistry, chemical physics
Year: 2012, Volume: 14, Issue: 11, Pages: 3791-3801 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/C2CP23709A |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1039/C2CP23709A Verlag, Volltext: http://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp23709a 
|
| Author Notes: | Matthieu Sala, Fabien Gatti, David Lauvergnat and Hans-Dieter Meyer |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1576486397 | ||
| 003 | DE-627 | ||
| 005 | 20220814165205.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 180618s2012 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1039/C2CP23709A |2 doi | |
| 035 | |a (DE-627)1576486397 | ||
| 035 | |a (DE-576)506486397 | ||
| 035 | |a (DE-599)BSZ506486397 | ||
| 035 | |a (OCoLC)1341011708 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Sala, Matthieu |e VerfasserIn |0 (DE-588)1161376518 |0 (DE-627)1024696987 |0 (DE-576)455260141 |4 aut | |
| 245 | 1 | 0 | |a Effect of the overall rotation on the cis-transisomerization of HONO induced by an external field |c Matthieu Sala, Fabien Gatti, David Lauvergnat and Hans-Dieter Meyer |
| 264 | 1 | |c 2012 | |
| 300 | |a 11 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a First published on 13 Jan 2012 | ||
| 500 | |a Gesehen am 18.06.2018 | ||
| 520 | |a Rovibrational eigenenergies of HONO are computed and compared to experimental energies available in the literature. For their computation, we use a previously developed potential energy surface (PES) and a newly derived exact kinetic energy operator (KEO) including the overall rotation for a tetra-atomic molecule in non-orthogonal coordinates. In addition, we use the Heidelberg Multi-Configuration Time-Dependent Hartree (MCTDH) package. We compare the experimental rovibrational eigenvalues of HONO available in the literature with those obtained with MCTDH and a previously developed potential energy surface (PES) [F. Richter et al., J. Chem. Phys., 2004, 120, 1306.] for the cis geometry. The effect of the overall rotation on the process studied in our previous work on HONO [F. Richter et al., J. Chem. Phys., 2007, 127, 164315.] leading to the cis → transisomerization of HONO is investigated. This effect on this process is found to be weak. | ||
| 700 | 1 | |a Meyer, Hans-Dieter |d 1947- |e VerfasserIn |0 (DE-588)1143535847 |0 (DE-627)1002742153 |0 (DE-576)495009997 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Physical chemistry, chemical physics |d Cambridge : RSC Publ., 1999 |g 14(2012), 11, Seite 3791-3801 |h Online-Ressource |w (DE-627)270125175 |w (DE-600)1476244-4 |w (DE-576)080160328 |x 1463-9084 |7 nnas |a Effect of the overall rotation on the cis-transisomerization of HONO induced by an external field |
| 773 | 1 | 8 | |g volume:14 |g year:2012 |g number:11 |g pages:3791-3801 |g extent:11 |a Effect of the overall rotation on the cis-transisomerization of HONO induced by an external field |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1039/C2CP23709A |x Verlag |x Resolving-System |3 Volltext |
| 856 | 4 | 0 | |u http://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp23709a |x Verlag |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20180618 | ||
| 993 | |a Article | ||
| 994 | |a 2012 | ||
| 998 | |g 1143535847 |a Meyer, Hans-Dieter |m 1143535847:Meyer, Hans-Dieter |d 120000 |e 120000PM1143535847 |k 0/120000/ |p 4 |y j | ||
| 999 | |a KXP-PPN1576486397 |e 3012962530 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"title":[{"title":"Effect of the overall rotation on the cis-transisomerization of HONO induced by an external field","title_sort":"Effect of the overall rotation on the cis-transisomerization of HONO induced by an external field"}],"person":[{"family":"Sala","given":"Matthieu","display":"Sala, Matthieu","roleDisplay":"VerfasserIn","role":"aut"},{"role":"aut","roleDisplay":"VerfasserIn","display":"Meyer, Hans-Dieter","given":"Hans-Dieter","family":"Meyer"}],"type":{"media":"Online-Ressource","bibl":"article-journal"},"note":["First published on 13 Jan 2012","Gesehen am 18.06.2018"],"recId":"1576486397","language":["eng"],"origin":[{"dateIssuedDisp":"2012","dateIssuedKey":"2012"}],"id":{"doi":["10.1039/C2CP23709A"],"eki":["1576486397"]},"name":{"displayForm":["Matthieu Sala, Fabien Gatti, David Lauvergnat and Hans-Dieter Meyer"]},"physDesc":[{"extent":"11 S."}],"relHost":[{"part":{"volume":"14","text":"14(2012), 11, Seite 3791-3801","extent":"11","year":"2012","issue":"11","pages":"3791-3801"},"titleAlt":[{"title":"PCCP"}],"pubHistory":["1.1999 -"],"recId":"270125175","corporate":[{"role":"isb","roleDisplay":"Herausgebendes Organ","display":"Royal Society of Chemistry"}],"language":["eng"],"disp":"Effect of the overall rotation on the cis-transisomerization of HONO induced by an external fieldPhysical chemistry, chemical physics","note":["Gesehen am 20.02.24"],"type":{"bibl":"periodical","media":"Online-Ressource"},"title":[{"title_sort":"Physical chemistry, chemical physics","title":"Physical chemistry, chemical physics","subtitle":"PCCP ; a journal of European chemical societies"}],"physDesc":[{"extent":"Online-Ressource"}],"id":{"eki":["270125175"],"zdb":["1476244-4"],"issn":["1463-9084"]},"origin":[{"publisherPlace":"Cambridge","publisher":"RSC Publ.","dateIssuedKey":"1999","dateIssuedDisp":"1999-"}],"name":{"displayForm":["RSC, Royal Society of Chemistry"]}}]} | ||
| SRT | |a SALAMATTHIEFFECTOFTH2012 | ||