Ab initio finite-field transition moment calculations

被引：3

作者：

Adamson, SO ^{[1
]}

Zaitsevskii, A ^{[1
]}

Stepanov, NF ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Lab Mol Struct & Quantum Mech, Moscow 119899, Russia

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1998年 / 31卷 / 24期

关键词：

D O I：

10.1088/0953-4075/31/24/009

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The finite-field perturbation theory is applied to the ab initio calculations of electronic transition dipole moments in molecules. The results are less sensitive to the level of electron correlation treatment than the directly computed electric dipole off-diagonal matrix elements. The finite-field approach can provide a substantial gain in accuracy when simple MCSCF electronic wavefunctions are used.

引用

页码：5275 / 5280

页数：6

共 50 条

[31] Thermal topological phase transition in SnTe from ab initio calculations
Aguado-Puente, Pablo
Chudzinski, Piotr
PHYSICAL REVIEW B, 2022, 106 (08)
[32] Ab initio calculations of the phase-transition mechanism in potassium thiocyanate
Lodziana, Z
Parlinski, K
Schranz, W
PHYSICAL REVIEW B, 2000, 62 (05): : 3083 - 3085
[33] ON NORMAL BASES OF A FINITE-FIELD
SIDELNIKOV, VM
MATHEMATICS OF THE USSR-SBORNIK, 1987, 133 (3-4): : 485 - 494
[34] Ab Initio Calculations of Oxosulfatovanadates
Froeberg, T.
Johansen, H.
Acta Chemica Scandinavica, 50 (11):
[35] Ab initio calculations of clusters
Weigend, F
CFN LECTURES ON FUNCTIONAL NANOSTRUCTURES, VOL 1, 2005, 658 : 205 - 219
[36] Ab initio calculations of oxosulfatovanadates
Froberg, T
Johansen, H
ACTA CHEMICA SCANDINAVICA, 1996, 50 (11): : 961 - 966
[37] Ab initio calculations of fullerenes
Scuseria, GE
SCIENCE, 1996, 271 (5251) : 942 - 945
[38] Boron in ab initio calculations
Boustani, I
Quandt, A
COMPUTATIONAL MATERIALS SCIENCE, 1998, 11 (02) : 132 - 137
[39] FUNCTIONS AND CORRESPONDENCES IN A FINITE-FIELD
CARLITZ, L
BULLETIN OF THE AMERICAN MATHEMATICAL SOCIETY, 1977, 83 (02) : 139 - 165
[40] Determination of the molecular dipole moment of bromofluoromethane: Microwave Stark spectra and ab initio calculations
Cazzoli, Gabriele
Puzzarini, Cristina
Baldacci, Agostino
Baldan, Alessandro
JOURNAL OF MOLECULAR SPECTROSCOPY, 2007, 241 (01) : 112 - 115

← 1 2 3 4 5 →