Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2804-0 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2804-0 | ||
| 245 | 0 | 0 | |a Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium |h [Elektronische Daten] |c [Kaushik Hatua, Prasanta Nandi] |
| 520 | 3 | |a Present theoretical study involves the delta shape complexes of beryllium, magnesium, and calcium where the metal atom interacts perpendicularly with disubstituted acetylene. Most of the complexes are found to be fairly stable. The dependence of second-hyperpolarizability on the basis set with increasing polarization and diffuse functions has been examined which showed the importance of ‘f-type' type polarization function for heavy metal (Mg, Ca) and ‘d-type' polarization function for beryllium. Larger second hyperpolarizability has been predicted for complexes having significant ground state polarization and low lying excited states favoring strong electronic coupling. Transition energy plays the most significant role in modulating the second hyperpolarizability. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Basis set effect |2 nationallicence | |
| 690 | 7 | |a Delta shaped disubstituted acetylene complex |2 nationallicence | |
| 690 | 7 | |a Ground state polarization |2 nationallicence | |
| 690 | 7 | |a Second hyperpolarizability |2 nationallicence | |
| 690 | 7 | |a Two state model |2 nationallicence | |
| 700 | 1 | |a Hatua |D Kaushik |u Department of Chemistry, Indian Institute of Engineering Science and Technology, 711103, Shibpur, Howrah, India |4 aut | |
| 700 | 1 | |a Nandi |D Prasanta |u Department of Chemistry, Indian Institute of Engineering Science and Technology, 711103, Shibpur, Howrah, India |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/10(2015-10-01), 1-9 |x 1610-2940 |q 21:10<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2804-0 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2804-0 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Hatua |D Kaushik |u Department of Chemistry, Indian Institute of Engineering Science and Technology, 711103, Shibpur, Howrah, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Nandi |D Prasanta |u Department of Chemistry, Indian Institute of Engineering Science and Technology, 711103, Shibpur, Howrah, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/10(2015-10-01), 1-9 |x 1610-2940 |q 21:10<1 |1 2015 |2 21 |o 894 | ||