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Highly Accurate Spectroscopic Parameters from Ab Initio Calculations = The Interstellar Molecules l-C3H+ and C4 /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Highly Accurate Spectroscopic Parameters from Ab Initio Calculations/ by Christopher J. Stein.
其他題名:	The Interstellar Molecules l-C3H+ and C4 /
作者:	Stein, Christopher J.
面頁冊數:	XIV, 63 p. 24 illus.online resource. :
Contained By:	Springer Nature eBook
標題:	Chemoinformatics. -
電子資源:	https://doi.org/10.1007/978-3-658-14830-0
ISBN:	9783658148300

Highly Accurate Spectroscopic Parameters from Ab Initio Calculations = The Interstellar Molecules l-C3H+ and C4 /
Stein, Christopher J.

Highly Accurate Spectroscopic Parameters from Ab Initio CalculationsThe Interstellar Molecules l-C3H+ and C4 /[electronic resource] :by Christopher J. Stein. - 1st ed. 2016. - XIV, 63 p. 24 illus.online resource. - BestMasters,2625-3577. - BestMasters,.

Previous Experimental and Theoretical Results for l-C3H+ and C4 -- Theoretical Methods -- Results for l-C3H+ -- Results for C4 in its X3Σg-Ground State.

In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations. Contents Previous Experimental and Theoretical Results for l-C3H+ and C4 Theoretical Methods Results for l-C3H+ Results for C4 in its X3Σg-Ground State Target Groups Lecturers and Students of Theoretical Chemistry, Spectroscopy and Astrochemistry The Author Christopher J. Stein is currently pursuing his PhD degree at the Theoretical Chemistry group of Prof. Dr. Markus Reiher at ETH Zurich. His research is focused on the development of new wave function methods and the automation of quantum-chemical multi-reference calculations.

ISBN: 9783658148300

Standard No.: 10.1007/978-3-658-14830-0doiSubjects--Topical Terms:

1256018
Chemoinformatics.

LC Class. No.: QD39.3.E46

Dewey Class. No.: 541.0285

Highly Accurate Spectroscopic Parameters from Ab Initio Calculations = The Interstellar Molecules l-C3H+ and C4 /
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