A closer look into the causes of discrepancy between Löwdion and Mulliken atomic charges
- Author
- BEHERA, L; KAR, T; NANDI, P. K; SANNIGRAHI, A. B
Indian inst. technology, dep. chemistry, Kharagpur 721 302, India - Source
Journal of molecular structure. Theochem. 1991, Vol 236, Num 1-2, pp 15-21 ; ref : 18 ref
- CODEN
- JMOSB4
- ISSN
- 0166-1280
- Scientific domain
- Atomic molecular physics
- Publisher
- Elsevier Science, Amsterdam
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Keyword (fr)
- Charge atomique Etude théorique Fonction polarisation Matrice densité Méthode SCF Orbitale gaussienne Approximation Löwdin Approximation Mulliken
- Keyword (en)
- Atomic charge Theoretical study Polarization function Density matrix SCF method Gaussian orbital Löwdin approximation Mulliken approximation
- Keyword (es)
- Carga atómica Estudio teórico Función polarización Matriz densidad Método SCF Orbital gaussiano
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 4979301
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
Access to the document
Install on your browser
DOI
10.1016/0166-1280(91)87002-4 
https://dx.doi.org/10.1016/0166-1280(91)87002-4
"O:13:\"PanistOpenUrl\":36:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000idc\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:28:\"10.1016\/0166-1280(91)87002-4\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:9:\"\u0000*\u0000jtitle\";s:40:\"Journal of molecular structure. Theochem\";s:9:\"\u0000*\u0000stitle\";s:24:\"J. mol. struct. Theochem\";s:7:\"\u0000*\u0000date\";s:4:\"1991\";s:9:\"\u0000*\u0000volume\";s:3:\"236\";s:8:\"\u0000*\u0000issue\";s:3:\"1-2\";s:8:\"\u0000*\u0000spage\";s:2:\"15\";s:8:\"\u0000*\u0000epage\";s:2:\"21\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0166-1280\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"BEHERA\";s:10:\"\u0000*\u0000aufirst\";s:1:\"L\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:3:{i:0;s:6:\"KAR, T\";i:1;s:11:\"NANDI, P. K\";i:2;s:16:\"SANNIGRAHI, A. B\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JMOSB4\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:8:\"\u0000*\u0000place\";s:9:\"Amsterdam\";s:6:\"\u0000*\u0000pub\";s:16:\"Elsevier Science\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Panist access
"O:12:\"IstexOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:28:\"10.1016\/0166-1280(91)87002-4\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:9:\"\u0000*\u0000jtitle\";s:40:\"Journal of molecular structure. Theochem\";s:9:\"\u0000*\u0000stitle\";s:24:\"J. mol. struct. Theochem\";s:7:\"\u0000*\u0000date\";s:4:\"1991\";s:9:\"\u0000*\u0000volume\";s:3:\"236\";s:8:\"\u0000*\u0000issue\";s:3:\"1-2\";s:8:\"\u0000*\u0000spage\";s:2:\"15\";s:8:\"\u0000*\u0000epage\";s:2:\"21\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0166-1280\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"BEHERA\";s:10:\"\u0000*\u0000aufirst\";s:1:\"L\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:3:{i:0;s:6:\"KAR, T\";i:1;s:11:\"NANDI, P. K\";i:2;s:16:\"SANNIGRAHI, A. B\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JMOSB4\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:8:\"\u0000*\u0000place\";s:9:\"Amsterdam\";s:6:\"\u0000*\u0000pub\";s:16:\"Elsevier Science\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Istex access
"O:16:\"UnpaywallOpenUrl\":35:{s:8:\"\u0000*\u0000email\";s:27:\"assistance-portail@inist.fr\";s:6:\"\u0000*\u0000fmt\";N;s:6:\"\u0000*\u0000doi\";s:28:\"10.1016\/0166-1280(91)87002-4\";s:6:\"\u0000*\u0000pii\";N;s:7:\"\u0000*\u0000pmid\";N;s:9:\"\u0000*\u0000atitle\";N;s:9:\"\u0000*\u0000jtitle\";N;s:9:\"\u0000*\u0000stitle\";N;s:7:\"\u0000*\u0000date\";N;s:9:\"\u0000*\u0000volume\";N;s:8:\"\u0000*\u0000issue\";N;s:8:\"\u0000*\u0000spage\";N;s:8:\"\u0000*\u0000epage\";N;s:8:\"\u0000*\u0000pages\";N;s:7:\"\u0000*\u0000issn\";N;s:8:\"\u0000*\u0000eissn\";N;s:9:\"\u0000*\u0000aulast\";N;s:10:\"\u0000*\u0000aufirst\";N;s:9:\"\u0000*\u0000auinit\";N;s:10:\"\u0000*\u0000auinitm\";N;s:5:\"\u0000*\u0000au\";N;s:9:\"\u0000*\u0000aucorp\";N;s:7:\"\u0000*\u0000isbn\";N;s:8:\"\u0000*\u0000coden\";N;s:8:\"\u0000*\u0000genre\";N;s:7:\"\u0000*\u0000part\";N;s:9:\"\u0000*\u0000btitle\";N;s:8:\"\u0000*\u0000title\";N;s:8:\"\u0000*\u0000place\";N;s:6:\"\u0000*\u0000pub\";N;s:10:\"\u0000*\u0000edition\";N;s:9:\"\u0000*\u0000tpages\";N;s:9:\"\u0000*\u0000series\";N;s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";N;}"
Unpaywall access
"O:16:\"EuropePMCOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:28:\"10.1016\/0166-1280(91)87002-4\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:9:\"\u0000*\u0000jtitle\";s:40:\"Journal of molecular structure. Theochem\";s:9:\"\u0000*\u0000stitle\";s:24:\"J. mol. struct. Theochem\";s:7:\"\u0000*\u0000date\";s:4:\"1991\";s:9:\"\u0000*\u0000volume\";s:3:\"236\";s:8:\"\u0000*\u0000issue\";s:3:\"1-2\";s:8:\"\u0000*\u0000spage\";s:2:\"15\";s:8:\"\u0000*\u0000epage\";s:2:\"21\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0166-1280\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"BEHERA\";s:10:\"\u0000*\u0000aufirst\";s:1:\"L\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:3:{i:0;s:6:\"KAR, T\";i:1;s:11:\"NANDI, P. K\";i:2;s:16:\"SANNIGRAHI, A. B\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JMOSB4\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:8:\"\u0000*\u0000place\";s:9:\"Amsterdam\";s:6:\"\u0000*\u0000pub\";s:16:\"Elsevier Science\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Europe PubMed Central access
"O:11:\"BaseOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:28:\"10.1016\/0166-1280(91)87002-4\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:9:\"\u0000*\u0000jtitle\";s:40:\"Journal of molecular structure. Theochem\";s:9:\"\u0000*\u0000stitle\";s:24:\"J. mol. struct. Theochem\";s:7:\"\u0000*\u0000date\";s:4:\"1991\";s:9:\"\u0000*\u0000volume\";s:3:\"236\";s:8:\"\u0000*\u0000issue\";s:3:\"1-2\";s:8:\"\u0000*\u0000spage\";s:2:\"15\";s:8:\"\u0000*\u0000epage\";s:2:\"21\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0166-1280\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"BEHERA\";s:10:\"\u0000*\u0000aufirst\";s:1:\"L\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:3:{i:0;s:6:\"KAR, T\";i:1;s:11:\"NANDI, P. K\";i:2;s:16:\"SANNIGRAHI, A. B\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JMOSB4\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:8:\"\u0000*\u0000place\";s:9:\"Amsterdam\";s:6:\"\u0000*\u0000pub\";s:16:\"Elsevier Science\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Base Search access
"O:12:\"ArXivOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:28:\"10.1016\/0166-1280(91)87002-4\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:9:\"\u0000*\u0000jtitle\";s:40:\"Journal of molecular structure. Theochem\";s:9:\"\u0000*\u0000stitle\";s:24:\"J. mol. struct. Theochem\";s:7:\"\u0000*\u0000date\";s:4:\"1991\";s:9:\"\u0000*\u0000volume\";s:3:\"236\";s:8:\"\u0000*\u0000issue\";s:3:\"1-2\";s:8:\"\u0000*\u0000spage\";s:2:\"15\";s:8:\"\u0000*\u0000epage\";s:2:\"21\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0166-1280\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"BEHERA\";s:10:\"\u0000*\u0000aufirst\";s:1:\"L\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:3:{i:0;s:6:\"KAR, T\";i:1;s:11:\"NANDI, P. K\";i:2;s:16:\"SANNIGRAHI, A. B\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JMOSB4\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:89:\"A closer look into the causes of discrepancy between L\u00f6wdion and Mulliken atomic charges\";s:8:\"\u0000*\u0000place\";s:9:\"Amsterdam\";s:6:\"\u0000*\u0000pub\";s:16:\"Elsevier Science\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
arXiv access
