Ab initio calculation of the anharmonic force and dipole fields of nitrogen trifluoride

被引：17

作者：

Tarroni, R ^{[1
]}

Palmieri, P ^{[1
]}

Senent, ML ^{[1
]}

Willetts, A ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 257卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)00526-X

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：

The anharmonic force and electric dipole fields of nitrogen trifluoride were obtained from ab initio computations using the second-order Moller-Plesset (MP2) level of theory for the harmonic part of the force field and dipole first derivatives and Hartree-Fock self-consistent field (HF-SCF) for higher order derivatives. Following a previously proposed procedure, the theoretical computations are further improved by fitting a small number of scaling parameters to a selected set of experimental observables.

引用

页码：23 / 30

页数：8

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