Electronic structure (original) (raw)
In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem. A number of methods to obtain electronic structures exist and their applicability varies from case to case.
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| dbo:abstract | In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem. Electronic structure problems arise from the Born–Oppenheimer approximation. Along with nuclear dynamics, the electronic structure problem is one of the two steps in studying the quantum mechanical motion of a molecular system. Except for a small number of simple problems such as hydrogen-like atoms, the solution of electronic structure problems require modern computers. Electronic structure problem is routinely solved with quantum chemistry computer programs. Electronic structure calculations rank among the most computationally intensive tasks in all scientific calculations. For this reason, quantum chemistry calculations take up significant shares on many scientific supercomputer facilities. A number of methods to obtain electronic structures exist and their applicability varies from case to case. (en) En química cuántica, la estructura electrónica es el estado de movimiento de los electrones en un campo electrostático creado por núcleos estacionarios. El término abarca tanto las funciones de onda de los electrones como las energías asociadas con ellos. La estructura electrónica se obtiene resolviendo ecuaciones mecánicas cuánticas para el problema de núcleos prensados mencionado anteriormente. Los problemas de estructura electrónica surgen de la aproximación de Born-Oppenheimer. Junto con la dinámica nuclear, el problema de la estructura electrónica es uno de los dos pasos para estudiar el movimiento mecánico cuántico de un sistema molecular. Excepto por una pequeña cantidad de problemas simples como los átomos de hidrógeno, la solución de problemas de estructura electrónica requiere computadoras modernas. El problema de la estructura electrónica se resuelve habitualmente con .Los cálculos de estructura electrónica se encuentran entre las tareas más intensivas en cómputo en todos los cálculos científicos. Por esta razón, los cálculos de química cuántica ocupan una parte significativa en muchas instalaciones científicas de supercomputadoras. Existen varios métodos para obtener estructuras electrónicas y su aplicabilidad varía de un caso a otro . (es) Is féidir leis na hadaimh i solad nascadh le chéile ar 3 bhealach. I solaid ianacha, cosúil le salann (clóiríd sóidiam, NaCl), cruthaíonn malartú leictreon nasc ianach idir iain luchtaithe. I solaid chomhfhiúsacha, cosúil le carbón is sileacan, roinneann adaimh chóngaracha leictreoin eatarthu, rud a chruthaíonn naisc chomhfhiúsacha. Sa dá chás seo bíonn na leictreoin ceaptha ag na hadaimh ar leith i nasc ar bith, agus is inslitheoir an solad. I miotail, deonann gach adamh leictreon amháin nó níos mó do mhuir leictreon atá beagnach saor (an gás saorleictreon) a bhfuil an t-eagar ian miotalach luchtaithe go dearfach báite inti. Nasc dáilte miotalach is ea an córas seo. Mar gheall ar an ngás saorleictreon, is seoltóir maith leictreach is teirmeach an miotal. Tagann an saghas nasctha san áireamh in airíonna fisiciúla is meicniúla uile na solad. (ga) Dalam kimia kuantum, struktur elektron adalah kondisi gerak elektron dalam suatu medan elektrostatis yang dibuat oleh inti atom yang stasioner. Istilah ini mencakup fungsi gelombang elektron dan sekaligus energi yang terkait dengannya. Struktur elektronik diperoleh dengan memecahkan persamaan mekanika kuantum untuk masalah tersebut di atas. Masalah struktur elektron muncul dari . Seiring dengan dinamika nuklir, masalah struktur elektron adalah salah satu dari dua langkah dalam mempelajari gerak mekanika kuantum sistem molekuler. Pemecahan masalah struktur elektron memerlukan komputer modern, kecuali untuk sejumlah kecil masalah sederhana seperti atom mirip hidrogen. Masalah struktur elektron secara rutin diselesaikan dengan . Perhitungan struktur elektron berada di antara tugas komputasi yang paling intensif di antara semua perhitungan ilmiah. Untuk alasan ini, perhitungan kimia kuantum mengambil bagian yang signifikan pada banyak fasilitas superkomputer ilmiah. Terdapat sejumlah metode untuk mendapatkan struktur elektron dan penerapannya bervariasi tergantung kasusnya. (in) Na química quântica, a estrutura eletrônica é o estado do movimento de elétrons em um campo eletrostático criado por núcleos estacionários. O termo engloba tanto as funções de onda dos elétrons e as energias associadas a elas. Estrutura eletrônica é obtida através da resolução de equações da mecânica quântica para o referido problema de núcleos presos. Os problemas de estrutura eletrônica surgem da aproximação de Born–Oppenheimer. Junto com as dinâmicas nucleares, o problema da estrutura eletrônica é uma das duas etapas no estudo do movimento de um sistema molecular em mecânica quântica . Exceto por um pequeno número de problemas simples, tais como átomos hidrogenóides, a solução de problemas da estrutura eletrônica requerem computadores modernos. O problema da estrutura eletrônica é rotineiramente resolvido com programas computacionais para química quântica. Cálculos de estrutura eletrônica encontram-se entre as mais computacionalmente intensivas tarefas de todos os cálculos científicos. Por esta razão, os cálculos de química quântica são ações importantes e tomam muito tempo em supercomputadores científicos. Um grande número de métodos para obter eletrônico estruturas existentes e sua aplicabilidade varia de caso para caso. (pt) |
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| rdfs:comment | In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem. A number of methods to obtain electronic structures exist and their applicability varies from case to case. (en) En química cuántica, la estructura electrónica es el estado de movimiento de los electrones en un campo electrostático creado por núcleos estacionarios. El término abarca tanto las funciones de onda de los electrones como las energías asociadas con ellos. La estructura electrónica se obtiene resolviendo ecuaciones mecánicas cuánticas para el problema de núcleos prensados mencionado anteriormente. Existen varios métodos para obtener estructuras electrónicas y su aplicabilidad varía de un caso a otro . (es) Is féidir leis na hadaimh i solad nascadh le chéile ar 3 bhealach. I solaid ianacha, cosúil le salann (clóiríd sóidiam, NaCl), cruthaíonn malartú leictreon nasc ianach idir iain luchtaithe. I solaid chomhfhiúsacha, cosúil le carbón is sileacan, roinneann adaimh chóngaracha leictreoin eatarthu, rud a chruthaíonn naisc chomhfhiúsacha. Sa dá chás seo bíonn na leictreoin ceaptha ag na hadaimh ar leith i nasc ar bith, agus is inslitheoir an solad. I miotail, deonann gach adamh leictreon amháin nó níos mó do mhuir leictreon atá beagnach saor (an gás saorleictreon) a bhfuil an t-eagar ian miotalach luchtaithe go dearfach báite inti. Nasc dáilte miotalach is ea an córas seo. Mar gheall ar an ngás saorleictreon, is seoltóir maith leictreach is teirmeach an miotal. Tagann an saghas nasctha san áirea (ga) Dalam kimia kuantum, struktur elektron adalah kondisi gerak elektron dalam suatu medan elektrostatis yang dibuat oleh inti atom yang stasioner. Istilah ini mencakup fungsi gelombang elektron dan sekaligus energi yang terkait dengannya. Struktur elektronik diperoleh dengan memecahkan persamaan mekanika kuantum untuk masalah tersebut di atas. Terdapat sejumlah metode untuk mendapatkan struktur elektron dan penerapannya bervariasi tergantung kasusnya. (in) Na química quântica, a estrutura eletrônica é o estado do movimento de elétrons em um campo eletrostático criado por núcleos estacionários. O termo engloba tanto as funções de onda dos elétrons e as energias associadas a elas. Estrutura eletrônica é obtida através da resolução de equações da mecânica quântica para o referido problema de núcleos presos. Um grande número de métodos para obter eletrônico estruturas existentes e sua aplicabilidade varia de caso para caso. (pt) |
| rdfs:label | Estructura electrónica (es) Struchtúr leictreonach (ga) Electronic structure (en) Struktur elektron (in) Estrutura eletrônica (pt) |
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