Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
George Maroulis
Keyword(s):  
Dipole Moment ◽  
Finite Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Basis Sets ◽  
High Level

AbstractThe electric dipole moment, polarizability, first and second dipole hyperpolarizability of HOF were determined via finite-field calculations with

Structures and Stabilities of Small Silicon Cluster: High-Level Ab initio Calculations of Si6

2005 ◽  
Vol 1 (4) ◽  
pp. 343-347 ◽  
Author(s):  
Yi Gao ◽  
Chad Killblane ◽  
X.C. Zeng
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurement ◽  
Relative Stability ◽  
Basis Sets ◽  
Energy Structure ◽  
Silicon Cluster ◽  
Octahedral Structure ◽  
High Level

The lowest-energy structure of Si6 has been controversial. In this paper, we studied relative stability of this cluster by using the B3LYP, PBE1PBE, MP2, MP4, CCSD, CCSD(T), and QCISD(T) calculations with large basis sets (cc-pVTZ and cc-pVQZ). Our results indicate that the octahedral structure (D4h) is the lowest-energy structure among three isomer candidates studied previously. Our results are also supported by a previous experimental measurement.

New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

2012 ◽  
Vol 110 (19-20) ◽  
pp. 2503-2512 ◽  
Author(s):  
Angelika Baranowska-Ła¸czkowska ◽  
Berta Fernández ◽  
Antonio Rizzo ◽  
Branislav Jansík
Keyword(s):  
Dipole Moment ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Van Der Waals ◽  
Complex Interaction ◽  
Basis Sets ◽  
Van Der Waals Complex
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