Skip to content

RDLNetworkEkosistem

Hakkımızda SSS

Giriş yap Başla

© 2026 Raw Data Library. Tüm hakları saklıdır.

Hakkımızda SSS Gizlilik Şartlar İletişim

Lone-pair interactions in molecules — U. Chandra Singh (1982) | RDL Network

Home
Publications
Lone-pair interactions in molecules

Shared by

Jawaharlal Nehru Centre for Advanced Scientific Research

Lone-pair interactions in molecules

Journal of Molecular Structure THEOCHEM 87(2): 125-132

Article 1982 English

Authors

US
U. Chandra Singh
PB
P. Basu
Cnr Rao
Jawaharlal Nehru Centre for Advanced Scientific Research

Abstract

1 min read

Theoretically calculated lone-pair splittings in H2O2, H2S2, N2H4, P2H4, glyoxal and dithioglyoxal have been compared with experimental values. Potential functions for rotation and the effect of geometry relaxation on rotomer energies have also been examined.

Discussion(0)

Sign in to like and join the discussion.

No comments yet. Be the first to comment.

Publication Info

DOI: 10.1016/0166-1280(82)80046-8
Year: 1982
Published: —
Language: English

Article Details

Journal Name: Journal of Molecular Structure THEOCHEM
Volume: 87
Issue: 2
Pages: 125-132
Link Of The Paper: https://doi.org/10.1016/0166-1280(82)80046-8

Timeline

Created:June 19, 2026

Related publications

Understanding the Hydrogen Bond in Terms of the Location of the Bond Critical Point and the Geometry of the Lone Pairs

Anupama Ranganathan, Giridhar U. Kulkarni, Cnr Rao

The Journal of Physical Chemistry A

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Arturo Sauza‐de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G Truhlar, Laura Gagliardi

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

Andreas Hansen, Dimitrios G. Liakos, Frank Neese

The Journal of Chemical Physics

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

Dimitrios G. Liakos, Andreas Hansen, Frank Neese

Journal of Chemical Theory and Computation

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Thais R. Scott, Meagan S. Oakley, Matthew R. Hermes, Andrew M. Sand, Roland Lindh, Donald G Truhlar, Laura Gagliardi