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

共 50 条

[41] KRATZER OSCILLATOR FUNCTIONS AS A DIATOMIC MOLECULE BASIS SET [J].

SECREST, D .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (02) :1017-1018

[42] Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation [J].

Sirjoosingh, Andrew ;

Pak, Michael V. ;

Swalina, Chet ;

Hammes-Schiffer, Sharon .

JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (03)

[43] Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation [J].

Sirjoosingh, Andrew ;

Pak, Michael V. ;

Hammes-Schiffer, Sharon .

JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (17)

[44]

Stanke M, 2010, PHYS REV A, V79

[45]

Suzuki Y., 1998, Lecture Notes in Physics

[46] Impact of nuclear quantum effects on the molecular structure of bihalides and the hydrogen fluoride dimer [J].

Swalina, C ;

Hammes-Schiffer, S .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (45) :10410-10417

[47] Alternative formulation of many-body perturbation theory for electron-proton correlation [J].

Swalina, C ;

Pak, MV ;

Hammes-Schiffer, S .

CHEMICAL PHYSICS LETTERS, 2005, 404 (4-6) :394-399

[48] Explicit dynamical electron-proton correlation in the nuclear-electronic orbital framework [J].

Swalina, Chet ;

Pak, Michael V. ;

Chakraborty, Arindam ;

Hammes-Schiffer, Sharon .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (33) :9983-9987

[49] Electron-nucleus correlation functional for multicomponent density-functional theory [J].

Udagawa, Taro ;

Tsuneda, Takao ;

Tachikawa, Masanori .

PHYSICAL REVIEW A, 2014, 89 (05)

[50] First-principles approach to the electron-phonon interaction [J].

van Leeuwen, R .

PHYSICAL REVIEW B, 2004, 69 (11)

← 1 2 3 4 5 →