Buchumschlag

On the Jahn-Teller effect in the X∼2E electronic ground state of CH3F+

In view of recent experimental and theoretical developments, we revisit our earlier theoretical studies (Mahapatra et al., 2004, 2005) on the Jahn-Teller effect in the degenerate X∼2E electronic ground state of CH3F+. The electronic potential energy surfaces and the coupling surfaces are re-calculat...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Sarkar, Rudraditya (VerfasserIn) , Köppel, Horst (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 2017
In: Chemical physics
Year: 2016, Jahrgang: 482, Pages: 39-51
DOI:10.1016/j.chemphys.2016.09.011
Online-Zugang:Verlag, Volltext: http://dx.doi.org/10.1016/j.chemphys.2016.09.011
Verlag, Volltext: https://doi.org/10.1016/j.chemphys.2016.09.011
Volltext
Verfasserangaben:Rudraditya Sarkar, S. Rajagopala Reddy, S. Mahapatra, H. Köppel

MARC

LEADER 00000caa a2200000 c 4500
001 1580479901
003 DE-627
005 20230427065701.0
007 cr uuu---uuuuu
008 180828r20172016xx |||||o 00| ||eng c
024 7 |a 10.1016/j.chemphys.2016.09.011  |2 doi 
035 |a (DE-627)1580479901 
035 |a (DE-576)510479901 
035 |a (DE-599)BSZ510479901 
035 |a (OCoLC)1341017843 
040 |a DE-627  |b ger  |c DE-627  |e rda 
041 |a eng 
084 |a 29  |2 sdnb 
100 1 |a Sarkar, Rudraditya  |e VerfasserIn  |0 (DE-588)1165623781  |0 (DE-627)1029712808  |0 (DE-576)510479944  |4 aut 
245 1 0 |a On the Jahn-Teller effect in the X∼2E electronic ground state of CH3F+  |c Rudraditya Sarkar, S. Rajagopala Reddy, S. Mahapatra, H. Köppel 
246 3 3 |a On the Jahn-Teller effect in the X∼ 2E electronic ground state of CH 3F + 
264 1 |c 2017 
300 |a 13 
336 |a Text  |b txt  |2 rdacontent 
337 |a Computermedien  |b c  |2 rdamedia 
338 |a Online-Ressource  |b cr  |2 rdacarrier 
500 |a Gesehen am 28.08.2018 
500 |a Im Titel ist „2“ und "+" hochgestellt, "∼" steht über "X", „3“ ist tiefgestellt 
500 |a Available online 9 September 2016 
520 |a In view of recent experimental and theoretical developments, we revisit our earlier theoretical studies (Mahapatra et al., 2004, 2005) on the Jahn-Teller effect in the degenerate X∼2E electronic ground state of CH3F+. The electronic potential energy surfaces and the coupling surfaces are re-calculated employing state-of-the-art ab initio quantum chemistry methods. The vibronic Hamiltonian, constructed with the aid of multimode vibronic coupling theory and symmetry selection rules, is systematically extended to higher order in the Taylor series expansion and the parameters are carefully revised in the present study. First principles quantum dynamics study is carried out to calculate the vibronic eigenvalue spectrum of this degenerate electronic state of CH3F+. The vibronic energy levels are assigned and compared with the experimental pulsed-field-ionization zero-electron-kinetic energy (PFI-ZEKE) and one photon ZEKE spectra of CH3F+ and also with the earlier theoretical results reported in the literature. 
534 |c 2016 
650 4 |a Conical intersections 
650 4 |a Jahn-Teller effect 
650 4 |a Spin-orbit coupling 
650 4 |a Vibronic coupling 
700 1 |a Köppel, Horst  |e VerfasserIn  |0 (DE-588)1058122266  |0 (DE-627)796423849  |0 (DE-576)167468774  |4 aut 
773 0 8 |i Enthalten in  |t Chemical physics  |d Amsterdam [u.a.] : Elsevier Science, 1973  |g 482(2017), Seite 39-51  |h Online-Ressource  |w (DE-627)306717867  |w (DE-600)1501546-4  |w (DE-576)09408551X  |7 nnas  |a On the Jahn-Teller effect in the X∼2E electronic ground state of CH3F+ 
773 1 8 |g volume:482  |g year:2017  |g pages:39-51  |g extent:13  |a On the Jahn-Teller effect in the X∼2E electronic ground state of CH3F+ 
856 4 0 |u http://dx.doi.org/10.1016/j.chemphys.2016.09.011  |x Verlag  |x Resolving-System  |3 Volltext 
856 4 0 |u https://doi.org/10.1016/j.chemphys.2016.09.011  |x Verlag  |3 Volltext 
951 |a AR 
992 |a 20180828 
993 |a Article 
994 |a 2017 
998 |g 1058122266  |a Köppel, Horst  |m 1058122266:Köppel, Horst  |d 120000  |e 120000PK1058122266  |k 0/120000/  |p 4  |y j 
999 |a KXP-PPN1580479901  |e 3024089888 
BIB |a Y 
SER |a journal 
JSO |a {"recId":"1580479901","language":["eng"],"type":{"media":"Online-Ressource","bibl":"article-journal"},"note":["Gesehen am 28.08.2018","Im Titel ist „2“ und \"+\" hochgestellt, \"∼\" steht über \"X\", „3“ ist tiefgestellt","Available online 9 September 2016"],"titleAlt":[{"title":"On the Jahn-Teller effect in the X∼ 2E electronic ground state of CH 3F +"}],"person":[{"family":"Sarkar","given":"Rudraditya","roleDisplay":"VerfasserIn","display":"Sarkar, Rudraditya","role":"aut"},{"given":"Horst","family":"Köppel","role":"aut","roleDisplay":"VerfasserIn","display":"Köppel, Horst"}],"title":[{"title":"On the Jahn-Teller effect in the X∼2E electronic ground state of CH3F+","title_sort":"On the Jahn-Teller effect in the X∼2E electronic ground state of CH3F+"}],"relHost":[{"physDesc":[{"extent":"Online-Ressource"}],"origin":[{"publisherPlace":"Amsterdam [u.a.]","dateIssuedKey":"1973","publisher":"Elsevier Science","dateIssuedDisp":"1973-"}],"id":{"eki":["306717867"],"zdb":["1501546-4"]},"note":["Gesehen am 14.02.06"],"disp":"On the Jahn-Teller effect in the X∼2E electronic ground state of CH3F+Chemical physics","type":{"media":"Online-Ressource","bibl":"periodical"},"recId":"306717867","language":["eng"],"pubHistory":["1.1973 - 389.2011; Vol. 390.2011 -"],"part":{"year":"2017","pages":"39-51","text":"482(2017), Seite 39-51","volume":"482","extent":"13"},"title":[{"title_sort":"Chemical physics","title":"Chemical physics","subtitle":"a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature"}]}],"physDesc":[{"extent":"13 S."}],"name":{"displayForm":["Rudraditya Sarkar, S. Rajagopala Reddy, S. Mahapatra, H. Köppel"]},"id":{"doi":["10.1016/j.chemphys.2016.09.011"],"eki":["1580479901"]},"origin":[{"dateIssuedKey":"2017","dateIssuedDisp":"2017"}]} 
SRT |a SARKARRUDRONTHEJAHNT2017 

Ähnliche Einträge