Neutral helium compounds: theoretical evidence for a large class of polynuclear complexes

Chemistry : a European Journal
Stefano BorocciFelice Grandinetti

Abstract

Ab initio calculations at the MP2 and CCSD(T) levels of theory disclose the conceivable existence of neutral complexes containing up to four helium atoms. These species are formally obtained by replacing the hydrogen atoms of parent molecules such as CH(4), SiH(4), NH(3), PH(3), H(2)O, H(2)S, C(2)H(2), C(2)H(4), and C(6)H(6) with -NBeHe moieties, which behave as monovalent functional groups containing helium. The geometries and vibrational frequencies of these M(NBeHe)(n) (n>1; M=central moiety) polyhelium complexes have been investigated at the MP2(full)/6-31G(d) level of theory, and their stability with respect to the loss of helium atom(s) has been evaluated by means of single-point calculations at the CCSD(T)/6-311G(d,p) level of theory. Molecules such as H(n)C(NBeHe)(4-n) and H(n)Si(NBeHe)(4-n) (n=0-3), C(2)(NBeHe)(2), and ortho-, meta-, and para-C(6)H(4)(NBeHe)(2) were invariably characterized as energy minima, and were found to be stable with respect to the loss of helium atom(s) by approximately 4-5 kcal mol(-1). On the other hand, species such as C(2)(NBeHe)(4) and C(6)(NBeHe)(6) were characterized as high-order saddle points on the potential-energy surface, and were unstable with respect to helium atom(s) loss owing t...Continue Reading

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Citations

May 3, 2014·The Journal of Chemical Physics·Munmun KhatuaPratim K Chattaraj
May 20, 2015·The Journal of Physical Chemistry. a·Stefano BorocciFelice Grandinetti
Apr 24, 2015·The Journal of Chemical Physics·Joe P HarrisTimothy G Wright
Nov 4, 2016·The Journal of Physical Chemistry. a·Wenjie YuXuefeng Wang
Jul 2, 2015·Journal of Computational Chemistry·Sudip PanGabriel Merino
Nov 20, 2014·Physical Chemistry Chemical Physics : PCCP·Sudip PanPratim K Chattaraj
Feb 4, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Isabelle FourréPatrick Chaquin
Aug 21, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sudip PanPratim K Chattaraj
Jun 4, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sudip PanPratim K Chattaraj
May 15, 2013·Physical Chemistry Chemical Physics : PCCP·Jien-Lian ChenWei-Ping Hu
Nov 21, 2020·Physical Chemistry Chemical Physics : PCCP·Sudip PanPratim K Chattaraj
Feb 26, 2010·The Journal of Physical Chemistry. a·Corey J EvansAdrian M Gardner
Dec 3, 2009·The Journal of Physical Chemistry. a·Wenli ZouJames E Boggs
May 30, 2015·The Journal of Physical Chemistry. a·Ranajit SahaPratim K Chattaraj
Mar 4, 2015·The Journal of Physical Chemistry. a·Debdutta Chakraborty, Pratim Kumar Chattaraj
Nov 10, 2013·The Journal of Physical Chemistry. a·Sudip PanPratim K Chattaraj

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