A quantum chemical definition of electron-nucleus correlation

被引：10

作者：

Cassam-Chenai, Patrick ^{[1
]}

Suo, Bingbing ^{[2
]}

Liu, Wenjian ^{[3
,4
]}

机构：

[1] Univ Cote Azur, CNRS, LJAD, UMR 7351, F-06100 Nice, France

[2] Northwest Univ Xian, Inst Modern Phys, Shaanxi Key Lab Theoret Phys Frontiers, 229 Taibaibei Rd, Xian 710069, Shaanxi, Peoples R China

[3] Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing Natl Lab Mol Sci,Inst Theoret & Computat, Beijing 100871, Peoples R China

[4] Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2017年 / 136卷 / 04期

基金：

中国国家自然科学基金;

关键词：

Electron-nucleus correlation; Mean field configuration interaction; Non-adiabatic; BORN-OPPENHEIMER CALCULATIONS; PROGRAM PACKAGE; WAVE-FUNCTIONS; MOLECULES; ATOMS; BDF;

D O I：

10.1007/s00214-017-2081-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We introduce a definition of electron-nucleus correlation energy by analogy with the quantum chemical definition of electronic correlation energy. The uncorrelated reference function is obtained by repeated electron-nucleus mean field configuration interaction steps until self-consistency is achieved. Electron-nucleus correlation and electronic correlation energies are compared on dihydrogen isotopologues.

引用

页数：12

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