On the crucial importance of polarization functions for the calculation of molecules with third-row elements: the conformations of chlorocarbonyl isocyanate CIC(O)NCO and the equilibrium of 1,2-dithioglyoxal with its cyclic isomer 1,2-dithiete-Reference-Cited by-同舟云学术

On the crucial importance of polarization functions for the calculation of molecules with third-row elements: the conformations of chlorocarbonyl isocyanate CIC(O)NCO and the equilibrium of 1,2-dithioglyoxal with its cyclic isomer 1,2-dithiete

Published:1991-02 Issue:2 Volume:177 Page:175-183
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Jonas Volker,Frenking Gernot

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference17 articles.

1. Methylene: A Paradigm for Computational Quantum Chemistry

2. How reliable are ab initio calculations? Experimental and theoretical investigation of the structure and conformation of chlorocarbonyl isocyanate, ClC(O)NCO

3. Effect of electron correlation on theoretical vibrational frequencies

Cited by 79 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. The Importance of the Pauli Exchange-Type Repulsions and Hyperconjugative Interactions on the Conformational Properties of Halocarbonyl Isocyanates and Halocarbonyl Azides;Australian Journal of Chemistry;2017

2. Structures and energies of C4S4q (q=+1, 0, −1) isomers. A theoretical study;International Journal of Mass Spectrometry;2013-11

3. MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers;Theoretical Chemistry Accounts;2013-01-30

4. MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers;Highlights in Theoretical Chemistry;2013-01-30

5. Electronic structure studies of diradicals derived from Closo-Carboranes;Highlights in Theoretical Chemistry;2013-01-22