Universität zu Köln

Mueller, Holger S. P. and Woon, David E. (2013). Calculated Dipole Moments for Silicon and Phosphorus Compounds of Astrophysical Interest. J. Phys. Chem. A, 117 (50). S. 13868 - 13878. WASHINGTON: AMER CHEMICAL SOC. ISSN 1089-5639

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Abstract

Dipole moments, which contribute to the intensities of rotational transitions and also affect reactivity, have been computed for nearly 80 compounds with up to 6 atoms containing silicon or phosphorus. More than a dozen of the set have been detected in these, and several of them may be found in space in the future. We compare results from the commonly used B3LYP level of density functional theory with ab initio results at the coupled cluster CCSD(T)/RCCSD(T) levels of theory. Correlation consistent basis sets as large as quintuple zeta quality were used, and extrapolations to the estimated complete basis set (CBSE) limit were performed for almost all of the species with coupled cluster theory. In addition to evaluating the accuracy of the results against available data, we explore various issues: the critical importance of including diffuse basis functions, the range of basis set dependence exhibited by the suite of molecules, and the presence of low-lying excited states for some species. Dipole polarizabilities are also reported at the CCSD(T)/RCCSD(T) CBSE level.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Mueller, Holger S. P. UNSPECIFIED UNSPECIFIED UNSPECIFIED Woon, David E. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-469994
DOI:	10.1021/jp4083807
Journal or Publication Title:	J. Phys. Chem. A
Volume:	117
Number:	50
Page Range:	S. 13868 - 13878
Date:	2013
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1089-5639
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; COUPLED-CLUSTER SINGLES; CONSISTENT BASIS-SETS; MICROWAVE-SPECTRUM; PHOTOELECTRON-SPECTROSCOPY; ASTRONOMICAL DETECTION; ROTATIONAL SPECTRUM; COLOGNE DATABASE; INTERSTELLAR PN Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/46999